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#1 2020-12-03 17:16:18
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
[SOLVED] RdVec: File INPORB not found!
Hi all,
I am not sure why, but I keep getting "RdVec: File INPORB not found!" error in rasscf.log file. Nothing has changed about my input/submit script except for basis set/active space, but it looks like seward ran fine and INPORB is being created.
My submit script is via slurm sbatch and it is:
export Project=project
export Program=/global/homes/c/user/build
export TMPDIR=/global/cscratch1/sd/user/Project/
export MOLCAS_MEM=3000
export MOLCAS_NPROCS=24
export MOLCAS_MOLDEN=ON
module load intel/19.0.3.199
module load openmpi
pymolcas $Project.seward.inp > $Project.seward.log
ln -fs $Project.RasOrb.S1.old INPORB
pymolcas $Project.rasscf.inp > $Project.rasscf.S1.log
mv *.RasOrb $Project.RasOrb.S1
mv *.JobIph $Project.JobIph.S1
rm INPORBMy project.rasscf.inp is:
&RASSCF &END
NACTel
15 0 0
Spin
2
Inactive
95
Ras2
10
Ras3
0
CIRoot
1 1 1
Iterations
200 100
Cholesky
LumOrb
End of InputAny ideas why it is failing? Thanks for any insight!
Last edited by chemphys (2021-02-22 21:12:50)
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#2 2020-12-03 17:28:55
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] RdVec: File INPORB not found!
Are you using the same scratch directory (WorkDir) in both calculations? Note that INPORB should be placed in the scratch directory, so your ln -fs line is probably not being very useful. You could use the FileOrb keyword instead.
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#3 2020-12-03 17:51:20
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
I didn't define MOLCAS_WORKDIR, only TMPDIR. When I export MOLCAS_WORKDIR instead of TMPDIR:
export Project=project
export Program=/global/homes/c/user/build
export MOLCAS_WORKDIR=/global/cscratch1/sd/user/Project
export MOLCAS_MEM=3000
export MOLCAS_NPROCS=24
export MOLCAS_MOLDEN=ON
module load intel/19.0.3.199
module load openmpi
pymolcas $Project.seward.inp > $Project.seward.log
ln -fs $Project.RasOrb.S1.old INPORB
pymolcas $Project.rasscf.inp > $Project.rasscf.S1.log
mv *.RasOrb $Project.RasOrb.S1
mv *.JobIph $Project.JobIph.S1
rm INPORBI now get a LUMORB error:
###############################################################################
###############################################################################
### ###
### ###
### WARNING: LUMORB input error. ###
### ###
### ###
###############################################################################
###############################################################################
Keyword LUMORB used with file name StartOrbFile=
INPORB
but that file cannot be used. Perhaps it does
not exist?Should I be running my calculation in the same directory as WORKDIR? INPORB appears to be created in WORKDIR but is empty. Should I be running &SCF before &RASSCF?
Last edited by chemphys (2020-12-03 17:52:53)
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#4 2020-12-03 18:29:55
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] RdVec: File INPORB not found!
MOLCAS_WORKDIR is not WorkDir
The best thing you can do is having a single input file with
&GATEWAY
...
&SEWARD
...
&RASSCF
...Offline
#5 2020-12-03 18:42:52
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
Thank you! I will make these changes, but it seems to be working for the same molecule but with basis sets already defined in the basis library. So I think this is actually a seward issue on my part, since I am trying to use a custom basis set I added into the basis library myself.
Looking at seward, I see " GuessOrb option turned off!
GuessOrb option turned off!" which is the culprit of not generating INPORB, maybe? How can I turn this parameter back on?
&SEWARD
only a single process is used
available to each process: 3.0 GB of memory, 272 threads
pid: 267283
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
GuessOrb option turned off!
GuessOrb option turned off!
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around (-0.4379 -0.1608 2.0075 )
Velocity quadrupole around (-0.4379 -0.1608 2.0075 )
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-39
Integral cutoff threshold is set to <: 0.10E-39Offline
#6 2020-12-03 18:55:21
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
The libraries I am trying to use: def2-TZVPP for Yb, and def2-SVP for Cl, O, S, C, H. I added them from basis set exchange (https://www.basissetexchange.org/) using the Molcas format.
My custom basis sets I added are attached:
DEF2-TZVPP
*************************************************************************
Basis Set for Ytterbium
*************************************************************************
/Yb.DEF2-TZVPP..5s2p1d.3s2p1d.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
YTTERBIUM (14s,15p,10d,8f,3g) -> [10s,8p,5d,4f,2g]
42.00 4
* S-type functions
14 10
91972.903000
13787.371000
3123.6135000
871.47540000
250.46300000
58.282700000
41.630500000
20.216400000
4.9972000000
2.4822000000
0.91790000000
0.38530000000
0.61400000000E-01
0.25000000000E-01
0.51000000000E-04 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.38600000000E-03 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.18440000000E-02 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.53560000000E-02 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.88590000000E-02 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
* P-type functions
15 8
1497.5567000
375.04101000
128.69727000
45.270759000
14.906971000
5.6450858000
12.274108000
10.695631000
2.0359782000
3.6752106000
1.3296961000
0.55338966000
0.22382350000
0.68350467650E-01
0.25355670803E-01
-0.10182934000E-02 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.60919401000E-02 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.17077693000E-01 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.35655508000E-01 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.23732226000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.30559689000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 -0.15252141000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 -0.20243492000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 -0.19621046000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
10 5
469.76060000
142.61280000
55.126700000
23.441500000
9.4951000000
4.5792000000
2.1646000000
0.92380000000
0.31070000000
0.91400000000E-01
0.19840000000E-02 0.00000000 0.00000000 0.00000000 0.00000000
0.16013000000E-01 0.00000000 0.00000000 0.00000000 0.00000000
0.63153000000E-01 0.00000000 0.00000000 0.00000000 0.00000000
0.13780000000 0.00000000 0.00000000 0.00000000 0.00000000
0.28549800000 0.00000000 0.00000000 0.00000000 0.00000000
0.43830900000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000
* F-type functions
8 4
142.02930000
51.086200000
22.874100000
10.502500000
4.7872000000
2.1088000000
0.86090000000
0.30600000000
0.59570000000E-02 0.00000000 0.00000000 0.00000000
0.53180000000E-01 0.00000000 0.00000000 0.00000000
0.17807600000 0.00000000 0.00000000 0.00000000
0.30060000000 0.00000000 0.00000000 0.00000000
0.35034200000 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* G-type functions
3 2
13.839970000
3.2969700000
0.51326000000
0.23829000000 0.00000000
0.77428000000 0.00000000
0.00000000 1.0000000DEF2-SVP:
*************************************************************************
Basis Set for Hydrogen
*************************************************************************
/H.DEF2-SVP..4s1p.2s1p.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
HYDROGEN (4s,1p) -> [2s,1p]
1. 1
* S-type functions
4 2
13.0107010
1.9622572
0.44453796
0.12194962
0.19682158E-01 0.0000000
0.13796524 0.0000000
0.47831935 0.0000000
0.0000000 1.0000000
* P-type functions
1 1
0.8000000
1.0000000
*************************************************************************
Basis Set for Carbon
*************************************************************************
/C.DEF2-SVP..7s4p1d.3s2p1d.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
CARBON (7s,4p,1d) -> [3s,2p,1d]
6. 2
* S-type functions
7 3
1238.4016938
186.29004992
42.251176346
11.676557932
3.5930506482
0.40245147363
0.13090182668
0.54568832082E-02 0.0000000 0.0000000
0.40638409211E-01 0.0000000 0.0000000
0.18025593888 0.0000000 0.0000000
0.46315121755 0.0000000 0.0000000
0.44087173314 0.0000000 0.0000000
0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 1.0000000000
* P-type functions
4 2
9.4680970621
2.0103545142
0.54771004707
0.15268613795
0.38387871728E-01 0.0000000
0.21117025112 0.0000000
0.51328172114 0.0000000
0.0000000 1.0000000000
* D-type functions
1 1
0.8000000
1.0000000
*************************************************************************
Basis Set for Oxygen
*************************************************************************
/O.DEF2-SVP..7s4p1d.3s2p1d.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
OXYGEN (7s,4p,1d) -> [3s,2p,1d]
8. 2
* S-type functions
7 3
2266.1767785
340.87010191
77.363135167
21.479644940
6.6589433124
0.80975975668
0.25530772234
-0.53431809926E-02 0.0000000 0.0000000
-0.39890039230E-01 0.0000000 0.0000000
-0.17853911985 0.0000000 0.0000000
-0.46427684959 0.0000000 0.0000000
-0.44309745172 0.0000000 0.0000000
0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 1.0000000000
* P-type functions
4 2
17.721504317
3.8635505440
1.0480920883
0.27641544411
0.43394573193E-01 0.0000000
0.23094120765 0.0000000
0.51375311064 0.0000000
0.0000000 1.0000000000
* D-type functions
1 1
1.2000000
1.0000000
*************************************************************************
Basis Set for Sulfur
*************************************************************************
/S.DEF2-SVP..10s7p1d.4s3p1d.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
SULFUR (10s,7p,1d) -> [4s,3p,1d]
16. 2
* S-type functions
10 4
9184.9303010
1381.5105503
313.87147580
88.053870623
27.039914905
45.648731303
4.9664522326
2.0116242047
0.35661077013
0.13507221477
-0.22294387756E-02 0.0000000 0.0000000 0.0000000
-0.16683029937E-01 0.0000000 0.0000000 0.0000000
-0.75262436116E-01 0.0000000 0.0000000 0.0000000
-0.19376827038 0.0000000 0.0000000 0.0000000
-0.17718020803 0.0000000 0.0000000 0.0000000
0.0000000 -0.10736062573 0.0000000 0.0000000
0.0000000 0.65066293018 0.0000000 0.0000000
0.0000000 0.59712155354 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000000
* P-type functions
7 3
261.98233439
61.306894736
19.103729887
6.6567720378
2.3959635161
0.61776161679
0.16993376871
-0.92729929822E-02 0.0000000 0.0000000
-0.66547669241E-01 0.0000000 0.0000000
-0.24828595903 0.0000000 0.0000000
-0.48703847402 0.0000000 0.0000000
-0.39337850312 0.0000000 0.0000000
0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 1.0000000000
* D-type functions
1 1
0.5500000
1.0000000
*************************************************************************
Basis Set for Chlorine
*************************************************************************
/Cl.DEF2-SVP..10s7p1d.4s3p1d.
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
CHLORINE (10s,7p,1d) -> [4s,3p,1d]
17. 2
* S-type functions
10 4
10449.8275660
1571.7365221
357.12065523
100.25185935
30.812727554
51.923789434
5.7045760975
2.3508376809
0.44605124672
0.16848856190
0.19708362484E-02 0.0000000 0.0000000 0.0000000
0.14754727977E-01 0.0000000 0.0000000 0.0000000
0.66679112875E-01 0.0000000 0.0000000 0.0000000
0.17228924084 0.0000000 0.0000000 0.0000000
0.15883786100 0.0000000 0.0000000 0.0000000
0.0000000 -0.10009298909 0.0000000 0.0000000
0.0000000 0.60841752753 0.0000000 0.0000000
0.0000000 0.54352153355 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000000
* P-type functions
7 3
307.66790569
72.102015515
22.532680262
7.8991765444
2.8767268321
0.77459363955
0.21037699698
-0.87801484118E-02 0.0000000 0.0000000
-0.63563355471E-01 0.0000000 0.0000000
-0.24016428276 0.0000000 0.0000000
-0.47798866557 0.0000000 0.0000000
-0.38515850005 0.0000000 0.0000000
0.0000000 1.0000000000 0.0000000
0.0000000 0.0000000 1.0000000000
* D-type functions
1 1
0.6500000
1.0000000 I think there must be some line of code I missed to turn the GssOrb back on?
Last edited by chemphys (2020-12-03 19:34:56)
Offline
#7 2020-12-04 08:57:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] RdVec: File INPORB not found!
You can try running &GUESSORB manually, or &SCF
Offline
#8 2020-12-07 20:04:52
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
Thank you! My last question would be, what is the proper way to include inline basis sets (with spectral ECPs) in Gateway when doing a geometry optimization?
My guess was:
&GATEWAY
Title=geo-test
coord=file.xyz
Basis Set
O.DEF2-TZVPPD
C.DEF2-TZVPPD
H.DEF2-TZVPPD
End of Basis
Basis set
* STRONTIUM (7s,7p,5d,1f) -> [6s,4p,3d,1f]
Sr.ECP / inline
10.00 3
* S-type functions
7 6
10.000000000
8.5000000000
3.0057048856
0.61161287650
0.27393841217
0.57435564563E-01
0.23338198665E-01
-0.18530550262 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.33970355376 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000
* P-type functions
7 4
7.5883077869
3.6731307392
0.90496618455
0.43310256408
0.20222168964
0.72000000000E-01
0.25000000000E-01
0.33731690287E-01 0.00000000 0.00000000 0.00000000
-0.20523185005 0.00000000 0.00000000 0.00000000
0.49209972665 0.00000000 0.00000000 0.00000000
0.62105296512 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
5 3
3.6180810000
0.99665600000
0.39073500000
0.12277000000
0.36655000000E-01
-0.75010000000E-02 0.00000000 0.00000000
0.10809800000 0.00000000 0.00000000
0.27854000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 1.0000000
* F-type functions
1 1
0.9954000
1.0000000
PP, Sr, 28, 3 ;
1; ! ul potential
2,4.6339750,-15.8059920;
3; ! s-ul potential
2,7.4000740,135.4794300;
2,3.6063790,17.5344630;
2,4.6339750,15.8059920;
3; ! p-ul potential
2,6.4848680,88.3597090;
2,3.2880530,15.3943720;
2,4.6339750,15.8059920;
3; ! d-ul potential
2,4.6228410,29.8889870;
2,2.2469040,6.6594140;
2,4.6339750,15.8059920;
Spectral
End of Spectral
*
End of basis set but it ends in error. However, running seward.inp separately with inline basis sets runs fine. Thanks for your time and help!
Last edited by chemphys (2020-12-07 20:06:19)
Offline
#9 2020-12-08 11:39:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] RdVec: File INPORB not found!
1. I don't think you can mix XYZ format ('Coord' keyword) with native format (Basis / End of basis)
2. With the XYZ format, the Basis keyword is just one line, with comma-separated basis names and no 'End' line
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#10 2020-12-08 17:41:32
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 124
Re: [SOLVED] RdVec: File INPORB not found!
chemphys,
I suggest you to create separate topics for different questions.
1. MOLCAS_WORKDIR is a parent to WorkDir. If you set up MOLCAS_WORKDIR, your temporary directory ($WorkDir) will be $MOLCAS_WORKDIR/$Project
2. For the mixing coordinates inputs and basis set one should keep in mind the following:
gateway/seward always reads so-called native format. "XYZ input" is a preprocessing, which converts some extended xyz format into native format. you can always check/hack $WorkDir/findsym.out file which is created from xyz and used by gateway/seward to read coordinates. Alternatively, name your basis set, place into basis_library and use this name in 'XYZ input' style.
Offline
#11 2020-12-11 18:06:41
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
chemphys,
2. For the mixing coordinates inputs and basis set one should keep in mind the following:
gateway/seward always reads so-called native format. "XYZ input" is a preprocessing, which converts some extended xyz format into native format. you can always check/hack $WorkDir/findsym.out file which is created from xyz and used by gateway/seward to read coordinates. Alternatively, name your basis set, place into basis_library and use this name in 'XYZ input' style.
Thank you! So I have tried placing the basis set from BSE in its own directory and calling that when I run seward, but it ends in syntax error and I am not sure why. The basis set in its own directory is listed as:
* STRONTIUM (7s,7p,5d,1f) -> [6s,4p,3d,1f]
Sr.ECP
10.00 3
* S-type functions
7 6
10.000000000
8.5000000000
3.0057048856
0.61161287650
0.27393841217
0.57435564563E-01
0.23338198665E-01
-0.18530550262 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.33970355376 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000
* P-type functions
7 4
7.5883077869
3.6731307392
0.90496618455
0.43310256408
0.20222168964
0.72000000000E-01
0.25000000000E-01
0.33731690287E-01 0.00000000 0.00000000 0.00000000
-0.20523185005 0.00000000 0.00000000 0.00000000
0.49209972665 0.00000000 0.00000000 0.00000000
0.62105296512 0.00000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
5 3
3.6180810000
0.99665600000
0.39073500000
0.12277000000
0.36655000000E-01
-0.75010000000E-02 0.00000000 0.00000000
0.10809800000 0.00000000 0.00000000
0.27854000000 0.00000000 0.00000000
0.00000000 1.0000000 0.00000000
0.00000000 0.00000000 1.0000000
* F-type functions
1 1
0.9954000
1.0000000
PP, Sr, 28, 3 ;
1; ! ul potential
2,4.6339750,-15.8059920;
3; ! s-ul potential
2,7.4000740,135.4794300;
2,3.6063790,17.5344630;
2,4.6339750,15.8059920;
3; ! p-ul potential
2,6.4848680,88.3597090;
2,3.2880530,15.3943720;
2,4.6339750,15.8059920;
3; ! d-ul potential
2,4.6228410,29.8889870;
2,2.2469040,6.6594140;
2,4.6339750,15.8059920;
Spectral
End of Spectral
*Is this the correct format? Thank you!
Last edited by chemphys (2020-12-11 22:57:59)
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#12 2021-02-06 22:15:18
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
You can try running &GUESSORB manually, or &SCF
when I try and run &GUESSORB, I get:
***
*** WARNING:
*** Guessorb did not produce start orbitals!!!
***
--- Stop Module: guessorb at Sat Feb 6 11:15:35 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /global/cscratch1/sd/claired/Daniel-Project/large-mem-def2/ss-gs
--- Module guessorb spent 5 seconds ---I think this is because, in SEWARD, it says:
GuessOrb option turned off!
GuessOrb option turned off!is the only advice to run SCF when guessorbs can't be created? How can I turn GuessOrb back on?
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#13 2021-02-09 12:50:59
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 124
Re: [SOLVED] RdVec: File INPORB not found!
SCF needs some starting orbitals. GuessOrb is one of many options to generate starting orbitals. Until, if I recall it correctly, Molcas 6, it was no Guessorb code, but SCF was running somehow..
You can start from bare nucleas for example. it might be not an efficient start, but the code should work.
For your another question. To turn back the Guessorb option there are two alternatives:
1. use ANO- type basis sets
2. write a code to create a smart initial guess for arbitrary basis set 
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#14 2021-02-22 21:12:37
- chemphys
- Member
- Registered: 2020-11-10
- Posts: 27
Re: [SOLVED] RdVec: File INPORB not found!
SCF needs some starting orbitals. GuessOrb is one of many options to generate starting orbitals. Until, if I recall it correctly, Molcas 6, it was no Guessorb code, but SCF was running somehow..
You can start from bare nucleas for example. it might be not an efficient start, but the code should work.For your another question. To turn back the Guessorb option there are two alternatives:
1. use ANO- type basis sets
2. write a code to create a smart initial guess for arbitrary basis set
Thank you! This works now.
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