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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2020-09-22 10:48:32
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Adding inline basis set and ECP to input file
I am undertaking a study in which I need to make systematic alterations to the ECP parameters of a given calculation calculations
With this in mind, I am looking to create an input for Molcas8 with an inline version of the Stuttgart RSC 1997 basis set from the basis set exchange
I have tried the following:
&GATEWAY
SYMMETRY
YZ Z
TITLE
UO2 C2V Dication
BASIS SET
U.ECP..... / INLINE
92.00 3
* S-type functions
12 8
.
.
.
ECP
U nelec 60
U ul
2 1.000000000 0.000000000
U S
2 16.414038690 536.516627780
U P
2 9.060556060 169.544924650
U D
2 8.831831980 142.615598370
U F
2 7.018516290 60.393076020
U G
2 12.804088440 -60.129989580
END
U 0.000000 0.000000 0.000000 /Angstrom
END OF BASIS
BASIS SET
O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
O 0.000000 0.000000 1.70028 /Angstrom
END OF BASISBut I keep getting the error:
INLINE keyword is detected
EXPERT keyword is not set...
We better abort right now!Can anyone offer any assistance on how to include this basis set//ECP effectively?
Offline
#2 2020-09-22 11:46:29
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Adding inline basis set and ECP to input file
Did you try adding the EXPERT keyword?
Offline
#3 2020-09-22 12:24:40
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
Thank you for picking up that basic error on my part, I've added "EXPERT" keyword to the GATEWAY section and that has removed the error mentioned
However, the calculation is still not recognising the basis-set//ECP input
I have come across this topic:
https://www.molcas.org/molcas/wwwboard/ … /1531.html
So I'm guessing the issue may be in basis set formatting compared to what is on the EMSL website?
Would there be any guidance for how to rectify this formatting error?
Offline
#4 2020-09-22 15:19:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Adding inline basis set and ECP to input file
See https://molcas.gitlab.io/OpenMolcas/sph … -libraries, it looks like that probabyl corresponds to the "pseudo potential" example given at the end. I'd start by replacing the lines from "ECP" with:
PP,U,60,5;
1; ! H POTENTIAL
2, 1.000000000,0.000000000;
1; ! S-H POTENTIAL
2, 16.414038690,536.516627780;
1; ! P-H POTENTIAL
2, 9.060556060,169.544924650;
1; ! D-H POTENTIAL
2, 8.831831980,142.615598370;
1; ! F-H POTENTIAL
2, 7.018516290,60.393076020;
1; ! G-H POTENTIAL
2, 12.804088440,-60.129989580;which, by the way, looks suspiciously similar to U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC (and maybe you need to replace the "92,0" at the top with "32.0").
Offline
#5 2020-09-22 17:10:07
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
Taking your suggestion, I've moved the U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC basis set from the library directly into the input file such that:
BASIS SET
U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC / INLINE
32.0 3
*s functions
12 8
0.15349336E+04 0.22774838E+03 0.30696831E+02 0.18170626E+02 0.10813537E+02
0.27332980E+01 0.14314980E+01 0.61529800E+00 0.28663900E+00 0.71170000E-01
0.30539000E-01 0.50000000E-02
0.00090658 -0.00071849 0.00020341 0.0 0.0 0.0 0.0 0.0
0.00363806 -0.00238133 0.00065523 0.0 0.0 0.0 0.0 0.0
-0.14882758 0.07584175 -0.01954972 0.0 0.0 0.0 0.0 0.0
0.89455322 -0.51158088 0.13537580 0.0 0.0 0.0 0.0 0.0
-1.46885357 0.92523629 -0.25011991 0.0 0.0 0.0 0.0 0.0
1.10316652 -1.14680687 0.34442194 0.0 0.0 0.0 0.0 0.0
0.34471155 -0.34446156 0.11590891 0.0 0.0 0.0 0.0 0.0
0.03249881 0.94892655 -0.43050139 1.0 0.0 0.0 0.0 0.0
0.00829803 0.55159241 -0.39157318 0.0 1.0 0.0 0.0 0.0
0.00089953 0.00097010 0.58095543 0.0 0.0 1.0 0.0 0.0
-0.00019944 -0.02330318 0.64141461 0.0 0.0 0.0 1.0 0.0
0.00004283 -0.00008257 0.01918314 0.0 0.0 0.0 0.0 1.0
*p functions
11 7
0.55334525E+03 0.10925501E+03 0.23476030E+02 0.67944720E+01 0.54323190E+01
0.27021690E+01 0.14938570E+01 0.79281700E+00 0.35154200E+00 0.14396200E+00
0.50000000E-02
0.00164209 -0.00102432 0.0 0.0 0.0 0.0 0.0
0.01132929 -0.00769575 0.0 0.0 0.0 0.0 0.0
0.04745727 -0.02651812 0.0 0.0 0.0 0.0 0.0
-0.65830879 0.44903188 0.0 0.0 0.0 0.0 0.0
0.53544098 -0.47650885 0.0 0.0 0.0 0.0 0.0
0.64227952 -0.35575323 0.0 0.0 0.0 0.0 0.0
0.37143809 -0.26222873 1.0 0.0 0.0 0.0 0.0
0.04585957 0.46184784 0.0 1.0 0.0 0.0 0.0
-0.01798182 0.65333278 0.0 0.0 1.0 0.0 0.0
-0.00562922 0.17680258 0.0 0.0 0.0 1.0 0.0
-0.00003537 0.00089623 0.0 0.0 0.0 0.0 1.0
*d functions
10 6
0.81202858E+02 0.18325575E+02 0.10454699E+02 0.36663120E+01 0.19233490E+01
0.98963800E+00 0.49534600E+00 0.20445500E+00 0.73273000E-01 0.50000000E-02
0.00161967 -0.00060694 0.0 0.0 0.0 0.0
0.02517194 -0.00669678 0.0 0.0 0.0 0.0
-0.08959837 0.02538004 0.0 0.0 0.0 0.0
0.40924317 -0.14909567 0.0 0.0 0.0 0.0
0.48205436 -0.14977618 0.0 0.0 0.0 0.0
0.21113169 -0.00488425 0.0 0.0 0.0 0.0
0.03377720 0.29174186 1.0 0.0 0.0 0.0
0.00136558 0.51174456 0.0 1.0 0.0 0.0
-0.00013527 0.38818955 0.0 0.0 1.0 0.0
-0.00000147 0.01076465 0.0 0.0 0.0 1.0
*f functions
8 4
0.55334525E+02 0.16588649E+02 0.47575180E+01 0.23875500E+01 0.11301950E+01
0.48953500E+00 0.18142000E+00 0.50000000E-02
0.00130203 0.0 0.0 0.0
0.00992591 0.0 0.0 0.0
0.13123328 0.0 0.0 0.0
0.32006807 0.0 0.0 0.0
0.39765235 0.0 0.0 0.0
0.31666872 1.0 0.0 0.0
0.13907057 0.0 1.0 0.0
0.00057461 0.0 0.0 1.0
PP,U,60,5;
1; ! H POTENTIAL
2, 1.000000000,0.000000000;
1; ! S-H POTENTIAL
2, 16.414038690,536.516627780;
1; ! P-H POTENTIAL
2, 9.060556060,169.544924650;
1; ! D-H POTENTIAL
2, 8.831831980,142.615598370;
1; ! F-H POTENTIAL
2, 7.018516290,60.393076020;
1; ! G-H POTENTIAL
2, 12.804088440,-60.129989580;
U 0.000000 0.000000 0.000000 /Angstrom
END OF BASISHowever, this consistently produces the following error, despite the formatting matching, to the best of my knowledge, that of the link you recommended, and the inline basis set section of the manual:
0.00363806 -0.00238133 0.00065523 0.0 0.0 0.0 0.0 0.0
-0.14882758 0.07584175 -0.01954972 0.0 0.0 0.0 0.0 0.0
0.89455322 -0.51158088 0.13537580 0.0 0.0 0.0 0.0 0.0
-1.46885357 0.92523629 -0.25011991 0.0 0.0 0.0 0.0 0.0
1.10316652 -1.14680687 0.34442194 0.0 0.0 0.0 0.0 0.0
****** Error *******
0.34471155 -0.34446156 0.11590891 0.0 0.0 0.0 0.0 0.0
###############################################################################
###############################################################################
### ###
### ###
### Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################This error persists even if the basis set is removed (leaving only an inline ECP), is there a way to solely read in the ECP without the need for the full basis set?
Offline
#6 2020-09-23 09:42:12
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
Re: Adding inline basis set and ECP to input file
It is fixed in the upcoming version of BSE, see https://github.com/MolSSI-BSE/basis_set … issues/104.
The following input patch-created from the current BSE works for me. It could be related to the presence of Spectral \n End of Spectral.
&GATEWAY
EXPERT
* URANIUM (12s,11p,10d,8f) -> [8s,7p,6d,4f]
Basis set
U.ECP / inline
32.00 3
* S-type functions
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* D-type functions
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* F-type functions
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5 ;
1; ! ul potential
2,1.000000000,0.000000000;
1; ! s-ul potential
2,16.414038690,536.516627780;
1; ! p-ul potential
2,9.060556060,169.544924650;
1; ! d-ul potential
2,8.831831980,142.615598370;
1; ! f-ul potential
2,7.018516290,60.393076020;
1; ! g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U 0.000000 0.000000 0.000000 /Angstrom
End of basis setLast edited by nikolay (2020-09-23 09:42:34)
Offline
#7 2020-09-23 10:16:27
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
I have entered the above basis set verbatim, but doing so results in the error:
EXPERT
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
****** Error *******
0.0711700
###############################################################################
###############################################################################
### ###
### ###
### Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Wed Sep 23 10:03:10 2020 /rc= _INPUT_ERROR_ ---Looking at the output, the error seems to kick in after the 9th line of the basis set, whether with the above basis set, or the original suggested versions tested. Is there any chance the program is expecting only 8 lines (i.e. the number of contracted functions requested)?
Offline
#8 2020-09-24 11:24:01
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
Re: Adding inline basis set and ECP to input file
It is strange, could you post/attach your full input and output?
Offline
#9 2020-09-24 11:34:45
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
The input is:
&GATEWAY
EXPERT
SYMMETRY
YZ Z
* URANIUM (12s,11p,10d,8f) -> [8s,7p,6d,4f]
Basis set
U.ECP / inline
32.00 3
* S-type functions
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* D-type functions
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* F-type functions
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5 ;
1; ! ul potential
2,1.000000000,0.000000000;
1; ! s-ul potential
2,16.414038690,536.516627780;
1; ! p-ul potential
2,9.060556060,169.544924650;
1; ! d-ul potential
2,8.831831980,142.615598370;
1; ! f-ul potential
2,7.018516290,60.393076020;
1; ! g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
BASIS SET
O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
O 0.000000 0.000000 1.70028 /Angstrom
END OF BASIS
&SEWARD
CHOLESKY
END OF INPUT
$SCF
CHOLESKY
CHARGE
2
KSDFT
PBE0
END OF INPUT
&RASSCF
CHOLESKY
SPIN
1
SYMMETRY
1
PRWF
0.1
THRS
1.0E-06 1.0E-03 1.0E-03
LUMORB
ORBLISTING
ALL
ORBAPPEAR
COMPACT
NACTEL
12 0 0
INACTIVE
8 3 1 5
RAS1
0 0 0 0
RAS2
5 3 3 5
RAS3
0 0 0 0
END OF INPUTWhere the resulting output is:
This copy of MOLCAS is licensed to Unsupported User
MOL
MOL
MOL CASMO
MOLCA SM OL
MO LC AS MO
MO LC AS MO
MO L CAS MO
M O LCA S MO
MOL CA SMO L
MOL CAS M OLCA SM
MOLCASM OLCAS MOLCA SMOLCA
MOLCASMOL CASMOLCASMOLCAS MOLCASMOL
MOLCASMOLC AS MO LCA SMO
MOLCASMOLC ASMOLCA S MOL
MOLCASMOLC ASMOLCASMOLCA S MOL
MOLCASMOLC ASMOLCASMOLCASM O LCA
MOLCASMOL CASMOLCASMOLCASMO L CAS MOLC AS MOL
MOLCASMOL CASMOLCASMOLCASMOL C ASM OL CA SM O L
MOLCASMOL CASMOLCASMOLCASMO LCA S M O L
MOLCASMO LCASMOLCASMOLCA SMO L C A SMO
MOLCAS MOLCASMOLCASM OLC A SMOL C
MOL CASM OLCASMO L C ASM O L CA SM O L
MOLCASMOL CASM O LCAS M O LCAS
MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL
MOLCASMOLCASMOLCASMOLCASMOLCASMOL
MOLCASMOLCASMOLCASMOLCASM
MOLCASMOLCASMOLCASM version v8.0.14-09-21
MOLCASMOLCA
MOL
Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University, Sweden, 2014.
For the author list and the recommended citation,
consult [url]http://www.molcas.org/citations.html[/url]
-------------------------------------------------------------------
|
| Project = SA_7_A1_S
| Submitted from = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
| Scratch area = /tmp/SA_7_A1_S.10434
| Save outputs to = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
| Molcas = /home/thomas/MOLCAS8/molcas-8.0-14.09.21_Ubuntu_12.04_x86_64
|
| Scratch area is empty
|
|
-------------------------------------------------------------------
--- Start Module: auto at Thu Sep 24 11:31:03 2020
++ --------- Input file ---------
&GATEWAY
EXPERT
SYMMETRY
YZ Z
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5
1
! ul potential
2,1.000000000,0.000000000
1
! s-ul potential
2,16.414038690,536.516627780
1
! p-ul potential
2,9.060556060,169.544924650
1
! d-ul potential
2,8.831831980,142.615598370
1
! f-ul potential
2,7.018516290,60.393076020
1
! g-ul potential
2,12.804088440,-60.129989580
Spectral
End of Spectral
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
BASIS SET
O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
O 0.000000 0.000000 1.70028 /Angstrom
END OF BASIS
&SEWARD
CHOLESKY
$SCF
CHOLESKY
CHARGE
2
KSDFT
PBE0
&RASSCF
CHOLESKY
SPIN
1
SYMMETRY
1
PRWF
0.1
THRS
1.0E-06 1.0E-03 1.0E-03
LUMORB
ORBLISTING
ALL
ORBAPPEAR
COMPACT
NACTEL
12 0 0
INACTIVE
8 3 1 5
RAS1
0 0 0 0
RAS2
5 3 3 5
RAS3
0 0 0 0
-- ----------------------------------
--- Start Module: gateway at Thu Sep 24 11:31:03 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module GATEWAY with 2048 MB of memory
at 11:31:03 Thu Sep 24 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
>>>>> Input file for module GATEWAY <<<<<
EXPERT
SYMMETRY
YZ Z
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
****** Error *******
0.0711700
###############################################################################
###############################################################################
### ###
### ###
### Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---
User input error
...................................................................................................
...................................................................................................
.....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
.....It can only be attributable to human error....................................................
...................................................................................................
Non-zero return code - check program input/output
--- Stop Module: auto at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---Offline
#10 2020-09-24 12:43:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Adding inline basis set and ECP to input file
Please, use the [code] [/code] tags. You're using a very old version of Molcas, I wouldn't be surprised if it doesn't work.
Offline
#11 2020-09-24 12:49:28
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
Apologies, this is the reformatted comment
The input is:
&GATEWAY
EXPERT
SYMMETRY
YZ Z
* URANIUM (12s,11p,10d,8f) -> [8s,7p,6d,4f]
Basis set
U.ECP / inline
32.00 3
* S-type functions
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* D-type functions
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* F-type functions
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5 ;
1; ! ul potential
2,1.000000000,0.000000000;
1; ! s-ul potential
2,16.414038690,536.516627780;
1; ! p-ul potential
2,9.060556060,169.544924650;
1; ! d-ul potential
2,8.831831980,142.615598370;
1; ! f-ul potential
2,7.018516290,60.393076020;
1; ! g-ul potential
2,12.804088440,-60.129989580;
Spectral
End of Spectral
*
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
BASIS SET
O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
O 0.000000 0.000000 1.70028 /Angstrom
END OF BASIS
&SEWARD
CHOLESKY
END OF INPUT
$SCF
CHOLESKY
CHARGE
2
KSDFT
PBE0
END OF INPUT
&RASSCF
CHOLESKY
SPIN
1
SYMMETRY
1
PRWF
0.1
THRS
1.0E-06 1.0E-03 1.0E-03
LUMORB
ORBLISTING
ALL
ORBAPPEAR
COMPACT
NACTEL
12 0 0
INACTIVE
8 3 1 5
RAS1
0 0 0 0
RAS2
5 3 3 5
RAS3
0 0 0 0
END OF INPUTWhere the resulting output is:
This copy of MOLCAS is licensed to Unsupported User
MOL
MOL
MOL CASMO
MOLCA SM OL
MO LC AS MO
MO LC AS MO
MO L CAS MO
M O LCA S MO
MOL CA SMO L
MOL CAS M OLCA SM
MOLCASM OLCAS MOLCA SMOLCA
MOLCASMOL CASMOLCASMOLCAS MOLCASMOL
MOLCASMOLC AS MO LCA SMO
MOLCASMOLC ASMOLCA S MOL
MOLCASMOLC ASMOLCASMOLCA S MOL
MOLCASMOLC ASMOLCASMOLCASM O LCA
MOLCASMOL CASMOLCASMOLCASMO L CAS MOLC AS MOL
MOLCASMOL CASMOLCASMOLCASMOL C ASM OL CA SM O L
MOLCASMOL CASMOLCASMOLCASMO LCA S M O L
MOLCASMO LCASMOLCASMOLCA SMO L C A SMO
MOLCAS MOLCASMOLCASM OLC A SMOL C
MOL CASM OLCASMO L C ASM O L CA SM O L
MOLCASMOL CASM O LCAS M O LCAS
MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL
MOLCASMOLCASMOLCASMOLCASMOLCASMOL
MOLCASMOLCASMOLCASMOLCASM
MOLCASMOLCASMOLCASM version v8.0.14-09-21
MOLCASMOLCA
MOL
Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University, Sweden, 2014.
For the author list and the recommended citation,
consult [url]http://www.molcas.org/citations.html[/url]
-------------------------------------------------------------------
|
| Project = SA_7_A1_S
| Submitted from = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
| Scratch area = /tmp/SA_7_A1_S.10434
| Save outputs to = /home/thomas/Leverhulme-Project/Uranyl/CAS/ECP-test
| Molcas = /home/thomas/MOLCAS8/molcas-8.0-14.09.21_Ubuntu_12.04_x86_64
|
| Scratch area is empty
|
|
-------------------------------------------------------------------
--- Start Module: auto at Thu Sep 24 11:31:03 2020
++ --------- Input file ---------
&GATEWAY
EXPERT
SYMMETRY
YZ Z
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
0.0711700
0.0305390
0.0050000
0.0009200 -0.0006950 0.0002230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0036820 -0.0022930 0.0007220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.1502310 0.0724440 -0.0217020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.9039950 -0.4905590 0.1497960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-1.4859220 0.8898400 -0.2761100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.1244040 -1.1157580 0.3765790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.3510760 -0.3336500 0.1244080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
11 7
553.3452500
109.2550100
23.4760300
6.7944720
5.4323190
2.7021690
1.4938570
0.7928170
0.3515420
0.1439620
0.0050000
-0.0016100 -0.0010750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0110870 -0.0080420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0466190 -0.0279690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.6441530 0.4690490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.5204550 -0.4926390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.6311540 -0.3757660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
10 6
81.2028580
18.3255750
10.4546990
3.6663120
1.9233490
0.9896380
0.4953460
0.2044550
0.0732730
0.0050000
-0.0016200 -0.0006390 0.0000000 0.0000000 0.0000000 0.0000000
-0.0251810 -0.0070210 0.0000000 0.0000000 0.0000000 0.0000000
0.0896320 0.0266420 0.0000000 0.0000000 0.0000000 0.0000000
-0.4094290 -0.1571320 0.0000000 0.0000000 0.0000000 0.0000000
-0.4822600 -0.1575720 0.0000000 0.0000000 0.0000000 0.0000000
-0.2109030 -0.0011000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
8 4
55.3345250
16.5886490
4.7575180
2.3875500
1.1301950
0.4895350
0.1814200
0.0050000
0.0012940 0.0000000 0.0000000 0.0000000
0.0098570 0.0000000 0.0000000 0.0000000
0.1303860 0.0000000 0.0000000 0.0000000
0.3180830 0.0000000 0.0000000 0.0000000
0.3953140 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000
PP, u, 60, 5
1
! ul potential
2,1.000000000,0.000000000
1
! s-ul potential
2,16.414038690,536.516627780
1
! p-ul potential
2,9.060556060,169.544924650
1
! d-ul potential
2,8.831831980,142.615598370
1
! f-ul potential
2,7.018516290,60.393076020
1
! g-ul potential
2,12.804088440,-60.129989580
Spectral
End of Spectral
U 0.000000 0.000000 0.000000 /Angstrom
End of basis set
BASIS SET
O.aug-cc-pVDZ.Dunning.10s5p2d.4s3p2d
O 0.000000 0.000000 1.70028 /Angstrom
END OF BASIS
&SEWARD
CHOLESKY
$SCF
CHOLESKY
CHARGE
2
KSDFT
PBE0
&RASSCF
CHOLESKY
SPIN
1
SYMMETRY
1
PRWF
0.1
THRS
1.0E-06 1.0E-03 1.0E-03
LUMORB
ORBLISTING
ALL
ORBAPPEAR
COMPACT
NACTEL
12 0 0
INACTIVE
8 3 1 5
RAS1
0 0 0 0
RAS2
5 3 3 5
RAS3
0 0 0 0
-- ----------------------------------
--- Start Module: gateway at Thu Sep 24 11:31:03 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module GATEWAY with 2048 MB of memory
at 11:31:03 Thu Sep 24 2020
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
>>>>> Input file for module GATEWAY <<<<<
EXPERT
SYMMETRY
YZ Z
Basis set
U.ECP / inline
32.00 3
12 8
1534.9336000
227.7483800
30.6968310
18.1706260
10.8135370
2.7332980
1.4314980
0.6152980
0.2866390
****** Error *******
0.0711700
###############################################################################
###############################################################################
### ###
### ###
### Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---
User input error
...................................................................................................
...................................................................................................
.....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
.....It can only be attributable to human error....................................................
...................................................................................................
Non-zero return code - check program input/output
--- Stop Module: auto at Thu Sep 24 11:31:03 2020 /rc= _INPUT_ERROR_ ---Offline
#12 2020-09-25 16:26:35
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
Re: Adding inline basis set and ECP to input file
I can reproduce the error, there must be some bug in Molcas@UU which won't be fixed.
I strongly recommend to switch to OpenMolcas, where your input runs normally and you can get support and fixes.
Replacing the whole inline block from U.ECP to End of Spectral with U.ECP.Stoll.12s11p10d8f.8s7p6d4f.32e-SOC as suggested by Ignacio would also do the thick.
Offline
#13 2020-09-25 16:42:33
- thomasmalcomson
- Member
- Registered: 2020-09-22
- Posts: 8
Re: Adding inline basis set and ECP to input file
Thanks very much for all the help, I'll take the move to OpenMolcas onboard I think.
Replacing the inline block would normally be the preferred way to go, however the study I'm undertaking requires the alteration of pseudopotential parameters and I would much rather avoid altering these in the basis-set library wherever possible, though could be done as a last resort.
Short of that, there is the option to create a duplicate basis-set that can be called whenever needed but this would make for a slow process with high risk for queued jobs
Offline
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