<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>
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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>