[molpro-user] MRCI with nosym option used not correct reference function from CAS
David Danovich
david.danovich at gmail.com
Mon Jun 26 11:40:26 CEST 2017
Hello,
I am trying to do freq calculation for F2(2+) molecule at MRCI level. For
freq calculation I need to do CAS and MRCI without symmetry. As a first
step, I have done CAS and MRCI with symmetry and got correct energies. Then
I continue with nosym. For CAS I got the same energy as in the case with
symmetry but for MRCI not. For MRCI (nosym) calculation, program uses not
correct reference energy and produces not correct total energy of MRCI. I
was trying to use many option but without success.
Here is an input
***,F2(2+)
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-10
r = 1.6099 ang;
geometry={F1;
!z-matrix geometry input
F2,F1,r;
}
basis=aug-cc-pVTZ
{hf;accu,16;
wf,16,4,2}
{multi;
maxit,39;
wf,16,4,2;
orbital,2140.2}
{mrci;
orbit,2140.2;
wf,16,4,2}
symmetry,nosym
{hf;accu,16;
wf,16,1,2}
{multi;
start,2140.2;
maxit,39;
wf,16,1,2;
orbital,2240.2}
{mrci;
orbit,2240.2;
wf,16,1,2}
{frequencies;
symm,no}
Because output is too large I just put here part of it.
Here is energy from symmetric CASSCF
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -197.330948763044
Here is results from non symmetric CASSCF (Both symm and nosymm have the
same energies)
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -197.330948763044
Here is reference wavefunction from symmetric MRCI (it is the same as
CASSCF)
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -197.33094876
and here is energy
!MRCI STATE 1.4 Energy -197.671580012360
Here is reference wavefunction from nonsymmetric MRCI (it is different from
CASSCF)
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -197.31016250
and the total energy is different from symmetric calculations
!MRCI STATE 1.1 Energy -197.646905059678
What I am doing wrong in nosym MRCI calculation and what I need to do in
order to get the right energy with nosym MRCI?
Thank you David
--
[image: סמליל חתימה]*Dr. David Danovich*
The Lise Meitner Minerva Center for Computational Quantum Chemistry, Institute
of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus -
Givat Ram, 9190401 Jerusalem, Israel
http://yfaat.ch.huji.ac.il/david.html, e-mail:
david.danovich at mail.huji.ac.il <david.danovich at huji.ac.il>
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669
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