[molpro-user] Molpro-user Digest, Vol 108, Issue 2
Avdhoot Datar
adatar2003 at gmail.com
Fri Jul 7 14:49:19 CEST 2017
Dear Gayatri,
There are a couple of issues with the input file.
1. In the geometry section, there should be a blank line (or a comment)
after number of atoms (11 in your case).
2. Symmetry cannot be 0, it can be 1 for A' and 2 for A" irreducible
representation.
3. Spin multiplicity should be given as 2s (not 2s+1), which means for
singlets spin=0.
4. If you give number occupied and closed orbitals to be the same then
active space is 0 electrons in 0 orbitals, which is not 'meaningful'.
5. Orbital record 2101.2 does not correspond to any previously saved
orbitals.
Regards,
Avdhoot Datar
On Fri, Jul 7, 2017 at 3:30 PM, <molpro-user-request at molpro.net> wrote:
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> Today's Topics:
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> 1. DIfficulty in performing caspt2 calculation for a Cs symmetry
> molecule (Gayatri Biswal)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 7 Jul 2017 12:54:43 +0530
> From: Gayatri Biswal <gtr09bswl at gmail.com>
> To: molpro-user at molpro.net
> Subject: [molpro-user] DIfficulty in performing caspt2 calculation for
> a Cs symmetry molecule
> Message-ID:
> <CANkbzPMMt50SzRJ_8cJnrfnYZN3UQRwWSiD63P9s6yXiMy
> 1-Xw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Respected all,
> I am trying to do caspt2 calculation with Cs symmetric molecule in
> molpro. As a beginner, I am facing difficulty in solving this issue: (the
> output file)
>
> Primary working directories : /tmp/guest
> Secondary working directories : /tmp/guest
> Wavefunction directory : /home/guest/wfu/
> Main file repository : /tmp/guest/
>
> SHA1 : 1971318a7c8b7689ab212db5e53cd7feda41ecd9
> NAME : 2012.1.52
> ARCHNAME : Linux/x86_64
> FC : /usr/bin/gfortran
> FCVERSION : 4.8.5
> BLASLIB :
> id : niser
>
> Nodes nprocs
> chemlab4.niser.ac.in 1
>
> Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4;
> mindgr=1; noblas=0; minvec=7
> default implementation of scratch files=df
>
> ***,va caspt2
>
> memory,400,m
>
> units=angstrom
>
> gprint,orbitals=15,pspace
>
> geomtyp=xyz
> symmetry=Cs
>
> geometry={
> 11
> c -1.718709 -0.915067 0.000000
> c -1.404240 0.390665 0.000000
> c -0.039788 0.957497 0.000000
> c 1.083537 0.260963 0.000000
> c 2.177125 -0.470488 0.000000
> h -2.743881 -1.236940 0.000000
> h -0.965876 -1.682834 0.000000
> h -2.199370 1.116760 0.000000
> h 0.037106 2.031949 0.000000
> h 2.646562 -0.773291 0.919308
> h 2.646562 -0.773291 -0.919308
> }
> cartesian,1
> basis=sto-3g
> {hf;
> wf,charge=0,symmetry=0,spin=1;
> orbital,2100.2}
> put,molden,va-rhf.molden;
>
> cartesian,1
> basis=sto-3g
> {casscf
> closed,25,6
> occ,25,6
> start,2101.2
> orbital,2102.2}
>
> put,molden,va-cas-sto-3g.molden;orb,2102.2
>
> cartesian,1
> basis=6-31g(d)
> {casscf
> closed,25,6
> occ,25,6
> start,2102.2
> orbital,2103.2}
>
> put,molden,va-cas-6-31g(d).molden;orb,2103.2
>
> {rs2,
> state,1,1}
>
>
> Variables initialized (782), CPU time= 0.00 sec
> Commands initialized (547), CPU time= 0.01 sec, 517 directives.
> Default parameters read. Elapsed time= 0.03 sec
>
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants
> Limited, 2008
>
> Version 2012.1 linked Jun 27 2017
> 09:56:37
>
>
> ************************************************************
> **********************************************************************
> LABEL * va caspt2
> Linux-3.10.0-327.13.1.el7.x86_64/chemlab4.niser.ac.in(x86_64) 64 bit
> serial version DATE: 07-Jul-17 TIME: 12:47:51
> ************************************************************
> **********************************************************************
>
> SHA1: 1971318a7c8b7689ab212db5e53cd7feda41ecd9
> ************************************************************
> **********************************************************************
> SETTING UNITS = 1.88972613 BOHR
>
> SETTING GEOMTYP = XYZ
> VARIABLE CS UNDEFINED, ASSUMING 0
> SETTING SYMMETRY = 0.00000000
> Faulty geometry input, specified line:
> ENDGEOM
> Your input contained 1 fields, but there should have
> been 4
>
> Z matrix Current Z-matrix
> ========
>
> Records: 700.0 700.0
> Maximum, total, and current numbers of geometry points 100 0 0
> Orientation using atomic masses
>
> # Tag N1 Distance N2 Angle N3 Angle J
>
> 1 1 C 0 GX1 0 GY1 0 GZ1
> 2 2 C 0 GX2 0 GY2 0 GZ2
> 3 3 C 0 GX3 0 GY3 0 GZ3
> 4 4 C 0 GX4 0 GY4 0 GZ4 0
> 5 5 H 0 GX5 0 GY5 0 GZ5 0
> 6 6 H 0 GX6 0 GY6 0 GZ6 0
> 7 7 H 0 GX7 0 GY7 0 GZ7 0
> 8 8 H 0 GX8 0 GY8 0 GZ8 0
> 9 9 H 0 GX9 0 GY9 0 GZ9 0
> 10 10 H 0 GX10 0 GY10 0 GZ10 0
> ? Error
> ? Too few geometry parameters given on zmatrix line
> ? The problem occurs in zmatrix
>
> 129,1
> Bot
>
>
> I can't the error in my input file. Please help me out with this.
>
> GB
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--
Avdhoot
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