[molpro-user] Full CI not running properly

[Hua-Kuang Lee]

Dear Molpro Users,


I running into a problem with Full CI. Sometimes the program would run without any problem and at some other time the program would not run using the exact the same coding.  When the program does not run, it would show the following output and stop there forever until I kill the job.


 **********************************************************************************************************************************
 LABEL *
 Linux-2.6.32-642.11.1.el6.x86_64/css-014(x86_64) 64 bit serial version                  DATE: 24-Jul-17          TIME: 10:17:01
 **********************************************************************************************************************************

 SHA1:             c51528690e241e4bfddaa1efad45229768b24895
 ****************


The system I am running is 3 Hydrogens.  I had found a topic in the forum (http://www.molpro.net/pipermail/molpro-user/2005-August/001509.html) that might be related to this problem. I am using Molpro 2012.1, and I am wondering has this bug been corrected? If so, what could be the cause of the job not running properly?

Thanks in advance,

Hua-Kuang



***
memory,15000,m
geometry={h;
          h2, h, r(i);
          h3, h, r(i), h2, 60}

x=[0.97,0.96] bohr
i=0
do ir=1,#x
i=i+1
r(i)=x(ir)

gthresh, energy=1.d-12, twoint=1.d-12, zero=1.d-14, coeff=1.d-5
accu[racy]=10
basis = aug-cc-pV5Z
{casscf;wf,3,1,1}
ecasscf(i)=energy
{fci;wf,3,1,1;state,2}
e1fci(i)=energy(1)
e2fci(i)=energy(2)
enddo
table,r,ecasscf,e1fci,e2fci
head, r,E_CASSCF,E1_FCI,E2_FCI
title,energy for aug-cc-pV5Z
---




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