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#1 2018-05-24 13:02:54
- rizwan
- Member
- Registered: 2016-08-26
- Posts: 6
Basis set error
Dear All,
I am doing some ab initio calculations of certain Lanthanide complexes, while doing the GuesOrb calculations i am facing some problems with the basis sets. I have used ANO-RCC basis sets for all the atoms but the error shows that i am using both relativistic and non-relativistic basis sets. Can some one please suggest the solution to the problem arising.
error obtained is as:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module GATEWAY with 40480 MB of memory
at 16:58:25 Thu May 24 2018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### ###
### ERROR: input is inconsistent! ###
### SEWARD found basis sets of mixed relativistic and non-relativistic ###
### types! ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Thu May 24 16:58:29 2018 /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....................................................
...................................................................................................Here is my Input
Title
1D-opt
Charge
0
&GATEWAY
COORD
1D-opt.xyz
BASIS
H.ANO-RCC...2s.,C.ANO-RCC...3s2p.,N.ANO-RCC...4s3p2d.,F.ANO-RCC...3s2p1d.,S.ANO-RCC...5s4p2d.,Dy.ANO-RCC...8s7p5d3f2g1h.
GROUP=NOSYM
ANGM
15.1664681517 12.1782271408 31.0069761530
&SEWARD
SDIPolar
AMFI
Douglas-Kroll
Cholesky
&GUESSORB
PRMO
3
PRPOpulationThanks and Regards
Rizwan Nabi
Mumbai
Last edited by rizwan (2018-05-24 13:12:38)
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#2 2018-05-25 08:58:30
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Basis set error
It seems there is a bug in handling the BASIS keyword with multiple labels. As a workaround, until a fix is up, you can write the basis set labels directly in the xyz file as in:
3
Water
O.ANO-RCC...4s3p2d. -0.33840 0.00380 0.23923
H.ANO-RCC...2s. -0.33510 -0.00190 -0.83277
H.ANO-RCC...2s. 0.67350 -0.00190 0.59353Offline
#3 2018-05-25 11:51:18
- rizwan
- Member
- Registered: 2016-08-26
- Posts: 6
Re: Basis set error
Dear Ignacio
I have a large number of atoms in the xyz file which is having multiples of Carbon Nitrogen and other atoms. Now my question is that do i have to write Basis for each individual atom of the same type or i just have to write for one atom of the series at once only. Since you have given coordinates as well which means each atom has to be given basis set individually. Is it like that?
my xyz is like this:
117
symmetry c1
Dy 14.1323800270 13.1954114642 30.0054931422
N 14.3972778084 13.1960105843 27.5140134933
O 14.6930434405 14.1822220290 31.9431633357
O 12.0174757950 13.6396622167 30.7066967510
O 16.2668904272 13.9309960634 29.6300704744
O 13.7335894483 15.3045303660 29.2570193287
F 15.4422310668 17.6616896371 29.2092856006
N 12.6755063721 11.5629369743 28.8017191843
F 13.3223078082 17.4150187548 27.6504587976
F 11.9839211584 18.3554994549 29.1342967785
C 12.8427750143 16.1458709207 29.5985334044
O 13.6318139618 11.6397293489 31.5944517128
F 13.4195935624 20.4320517861 30.0548946104
O 15.3260549408 11.2917905675 29.5468162171
C 14.2909774692 11.8391152806 25.4959181651
C 13.9285268342 12.1185313118 26.8395052629
F 14.2576462332 20.0250705815 28.0707189931
C 13.0096447518 11.2497543435 27.5252699643
C 12.4836090642 10.1172258506 26.8508290983
C 13.0740288827 17.5349386045 28.9885708264
C 11.5761811388 9.3052689116 27.5679169317
H 11.1532053166 8.4183955801 27.0824115660
F 15.5808793627 20.2364694994 29.8045101415
C 12.8865156867 9.8480717372 25.5027725797
H 12.4732678513 8.9641632955 25.0033340932
C 11.7525558931 15.9727477932 30.4441558736
H 11.1234298135 16.8383700279 30.6546385120
C 15.2011500970 14.0503322441 26.8827666897
H 15.5334050927 14.9107258550 27.4737765050
F 14.2198857862 18.0623212022 31.0077052114
C 11.8142841773 10.7832142241 29.4521358059
H 11.5956763817 11.0806277949 30.4836804223
C 10.2492197426 14.6022695899 31.9786997966
C 14.2988970512 18.2365032694 29.6547155621
C 15.6148103372 13.8609892571 25.5506986202regards
Rizwan
Last edited by rizwan (2018-05-25 11:52:42)
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#4 2018-05-25 12:09:23
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Basis set error
For the workaround you have to specify the basis for each atom. Alternatively, pick the one that's most common, put it in BASIS, and in the xyz specify only the others. For instance:
COORD
1D-opt.xyz
BASIS
ANO-RCC...3s2p.and
117
symmetry c1
Dy.ANO-RCC...8s7p5d3f2g1h. 14.1323800270 13.1954114642 30.0054931422
N.ANO-RCC...4s3p2d. 14.3972778084 13.1960105843 27.5140134933
O.ANO-RCC...4s3p2d. 14.6930434405 14.1822220290 31.9431633357
O.ANO-RCC...4s3p2d. 12.0174757950 13.6396622167 30.7066967510
...
C 14.2909774692 11.8391152806 25.4959181651
C 13.9285268342 12.1185313118 26.8395052629
...But now I notice you haven't given any basis for oxygen, by default it will use ANO-S-MB, which is non-relativistic.
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