<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif">Dear Gayatri,<br><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">There are a couple of issues with the input file.<br></div><div class="gmail_default" style="font-family:verdana,sans-serif">1. In the geometry section, there should be a blank line (or a comment) after number of atoms (11 in your case). <br></div><div class="gmail_default" style="font-family:verdana,sans-serif">2. Symmetry cannot be 0, it can be 1 for A' and 2 for A" irreducible representation. <br></div><div class="gmail_default" style="font-family:verdana,sans-serif">3. Spin multiplicity should be given as 2s (not 2s+1), which means for singlets spin=0.<br></div><div class="gmail_default" style="font-family:verdana,sans-serif">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'. <br></div><div class="gmail_default" style="font-family:verdana,sans-serif">5. Orbital record 2101.2 does not correspond to any previously saved orbitals. <br><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">Regards,<br><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">Avdhoot Datar<br><br><br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 7, 2017 at 3:30 PM, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net" target="_blank">molpro-user-request@molpro.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Molpro-user mailing list submissions to<br>
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Today's Topics:<br>
<br>
  1. DIfficulty in performing caspt2 calculation for a Cs   symmetry<br>
   molecule (Gayatri Biswal)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Fri, 7 Jul 2017 12:54:43 +0530<br>
From: Gayatri Biswal <<a href="mailto:gtr09bswl@gmail.com">gtr09bswl@gmail.com</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] DIfficulty in performing caspt2 calculation for<br>
    a Cs  symmetry molecule<br>
Message-ID:<br>
    <<a href="mailto:CANkbzPMMt50SzRJ_8cJnrfnYZN3UQRwWSiD63P9s6yXiMy1-Xw@mail.gmail.com">CANkbzPMMt50SzRJ_<wbr>8cJnrfnYZN3UQRwWSiD63P9s6yXiMy<wbr>1-Xw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Respected all,<br>
     I am trying to do caspt2 calculation with Cs symmetric molecule in<br>
molpro. As a beginner, I am facing difficulty in solving this issue: (the<br>
output file)<br>
<br>
 Primary working directories  : /tmp/guest<br>
 Secondary working directories : /tmp/guest<br>
 Wavefunction directory     : /home/guest/wfu/<br>
 Main file repository      : /tmp/guest/<br>
<br>
 SHA1   : 1971318a7c8b7689ab212db5e53cd7<wbr>feda41ecd9<br>
 NAME   : 2012.1.52<br>
 ARCHNAME : Linux/x86_64<br>
 FC    : /usr/bin/gfortran<br>
 FCVERSION : 4.8.5<br>
 BLASLIB  :<br>
 id    : niser<br>
<br>
 Nodes        nprocs<br>
 <a href="http://chemlab4.niser.ac.in" rel="noreferrer" target="_blank">chemlab4.niser.ac.in</a>  1<br>
<br>
 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4;<br>
mindgr=1; noblas=0; minvec=7<br>
 default implementation of scratch files=df<br>
<br>
 ***,va caspt2<br>
<br>
 memory,400,m<br>
<br>
 units=angstrom<br>
<br>
 gprint,orbitals=15,pspace<br>
<br>
 geomtyp=xyz<br>
 symmetry=Cs<br>
<br>
 geometry={<br>
 11<br>
 c    -1.718709  -0.915067  0.000000<br>
 c    -1.404240  0.390665  0.000000<br>
 c    -0.039788  0.957497  0.000000<br>
 c    1.083537  0.260963  0.000000<br>
 c    2.177125  -0.470488  0.000000<br>
 h    -2.743881  -1.236940  0.000000<br>
 h    -0.965876  -1.682834  0.000000<br>
 h    -2.199370  1.116760  0.000000<br>
 h    0.037106  2.031949  0.000000<br>
 h    2.646562  -0.773291  0.919308<br>
 h    2.646562  -0.773291  -0.919308<br>
 }<br>
 cartesian,1<br>
 basis=sto-3g<br>
 {hf;<br>
 wf,charge=0,symmetry=0,spin=1;<br>
 orbital,2100.2}<br>
 put,molden,va-rhf.molden;<br>
<br>
 cartesian,1<br>
 basis=sto-3g<br>
 {casscf<br>
 closed,25,6<br>
 occ,25,6<br>
 start,2101.2<br>
 orbital,2102.2}<br>
<br>
 put,molden,va-cas-sto-3g.<wbr>molden;orb,2102.2<br>
<br>
 cartesian,1<br>
 basis=6-31g(d)<br>
 {casscf<br>
 closed,25,6<br>
 occ,25,6<br>
 start,2102.2<br>
 orbital,2103.2}<br>
<br>
 put,molden,va-cas-6-31g(d).<wbr>molden;orb,2103.2<br>
<br>
 {rs2,<br>
 state,1,1}<br>
<br>
<br>
 Variables initialized (782), CPU time= 0.00 sec<br>
 Commands initialized (547), CPU time= 0.01 sec, 517 directives.<br>
 Default parameters read. Elapsed time= 0.03 sec<br>
<br>
 Checking input...<br>
 Passed<br>
1<br>
<br>
<br>
                     *** PROGRAM SYSTEM MOLPRO ***<br>
             Copyright, University College Cardiff Consultants<br>
Limited, 2008<br>
<br>
                  Version 2012.1 linked Jun 27 2017<br>
09:56:37<br>
<br>
<br>
 ******************************<wbr>******************************<wbr>******************************<wbr>******************************<wbr>**********<br>
 LABEL *  va caspt2<br>
 Linux-3.10.0-327.13.1.el7.x86_<wbr>64/<a href="http://chemlab4.niser.ac.in" rel="noreferrer" target="_blank">chemlab4.niser.ac.in</a>(x86_<wbr>64) 64 bit<br>
serial version   DATE: 07-Jul-17     TIME: 12:47:51<br>
 ******************************<wbr>******************************<wbr>******************************<wbr>******************************<wbr>**********<br>
<br>
 SHA1:       1971318a7c8b7689ab212db5e53cd7<wbr>feda41ecd9<br>
 ******************************<wbr>******************************<wbr>******************************<wbr>******************************<wbr>**********<br>
 SETTING UNITS     =     1.88972613 BOHR<br>
<br>
 SETTING GEOMTYP    =  XYZ<br>
 VARIABLE CS UNDEFINED, ASSUMING 0<br>
 SETTING SYMMETRY    =     0.00000000<br>
 Faulty geometry input, specified line:<br>
ENDGEOM<br>
 Your input contained           1 fields, but there should have<br>
been           4<br>
<br>
 Z matrix   Current Z-matrix<br>
 ========<br>
<br>
 Records:  700.0  700.0<br>
 Maximum, total, and current numbers of geometry points 100  0  0<br>
 Orientation using atomic masses<br>
<br>
  #   Tag   N1 Distance N2 Angle   N3 Angle    J<br>
<br>
  1 1  C    0 GX1    0 GY1    0 GZ1<br>
  2 2  C    0 GX2    0 GY2    0 GZ2<br>
  3 3  C    0 GX3    0 GY3    0 GZ3<br>
  4 4  C    0 GX4    0 GY4    0 GZ4     0<br>
  5 5  H    0 GX5    0 GY5    0 GZ5     0<br>
  6 6  H    0 GX6    0 GY6    0 GZ6     0<br>
  7 7  H    0 GX7    0 GY7    0 GZ7     0<br>
  8 8  H    0 GX8    0 GY8    0 GZ8     0<br>
  9 9  H    0 GX9    0 GY9    0 GZ9     0<br>
 10 10  H    0 GX10    0 GY10    0 GZ10     0<br>
 ? Error<br>
 ? Too few geometry parameters given on zmatrix line<br>
 ? The problem occurs in zmatrix<br>
<br>
                                129,1<br>
 Bot<br>
<br>
<br>
I can't the error in my input file. Please help me out with this.<br>
<br>
GB<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">Avdhoot<br><p></p></div>
</div>