[molpro-user] DIfficulty in performing caspt2 calculation for a Cs symmetry molecule

[Timerghazin, Qadir]

In xyz format, the second line should be a title/comment, add an empty line after "11", and it should work

Cheers,
-Qadir
--
Dr. Qadir K. Timerghazin
Associate Professor

Department of Chemistry
Marquette University
Wehr Chemistry Building
P.O. Box 1881
Milwaukee, WI 53201

Phone: 414-288-5779


On July 7, 2017 at 2:50:30 AM, Gayatri Biswal (gtr09bswl at gmail.com<mailto:gtr09bswl at gmail.com>) wrote:

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<https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=S1d2Gs1Y1NQV8Lx35_Qi5FnTH2uYWyh_OhOS94IqYCo&r=RfewAhAsJ0bLb_6T77PVVAIbbEkFSWBu83U1N_ULDto&m=txU9HDt6w_Y04GKLn4atjUvQ1_kGTEQUt7s29YekHg0&s=n-m_323P00pUXEKp5j1awDSk3N0sWllKrvlwFZ9AiQI&e=>    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<https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=S1d2Gs1Y1NQV8Lx35_Qi5FnTH2uYWyh_OhOS94IqYCo&r=RfewAhAsJ0bLb_6T77PVVAIbbEkFSWBu83U1N_ULDto&m=txU9HDt6w_Y04GKLn4atjUvQ1_kGTEQUt7s29YekHg0&s=n-m_323P00pUXEKp5j1awDSk3N0sWllKrvlwFZ9AiQI&e=>(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
_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DwICAg&c=S1d2Gs1Y1NQV8Lx35_Qi5FnTH2uYWyh_OhOS94IqYCo&r=RfewAhAsJ0bLb_6T77PVVAIbbEkFSWBu83U1N_ULDto&m=txU9HDt6w_Y04GKLn4atjUvQ1_kGTEQUt7s29YekHg0&s=z6D3oK9ECeKnZRk2M8T9ge9Vs2dFNG12s-sH2e1nzKk&e=
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170707/307ac2dd/attachment-0001.html>