[molpro-user] Questions about frozen core in SAPT calculation

[cong.wang]

Dear everyone,

  Hello,

  Excuse me, I have two questions about the frozen core in the SAPT
calculation in molpro 2009.

(i) in the manual,
http://www.molpro.net/info/current/doc/manual/node417.html
  it is said *

*********
   SAPT_FROZENA*Number of frozen electrons in the response calculations for
monomer A (default 0) ***************
  If I understood correctly, it is the number of electrons (number of
orbital *2 in closed-shell case). But when I do a SAPT for neon dimer,
setting SAPT_FROZENA=6

  the output file said


 Occupied space for monomer A:    5
 Virtual  space for monomer A:   87

 Occupied space for monomer B:    5
 Virtual  space for monomer B:   87
 ? Error
 ? frozena>noa!
 ? The problem occurs in sapt_interface

  does it imply the FROZENA actually is the number of orbital to be frozen?

 (ii) I set FROZENA=0,1,2; FROZENB=1, the  E1tot+E2tot  is invariant respect
with the frozen core set up. Why the frozen core does not change the
interaction energy?

Here is an input file, if you need any other information, please let me
known

*************************
memory,80,m
symmetry,nosym
geomtyp=xyz
geometry={
2
title
Ne 0. 0. 0.
Ne 0. 0. 3.0}

basis=avtz

!wf records
ca=2101.2
cb=2102.2


!monomer A
dummy,2
{hf; save,$ca}
sapt;monomerA

!monomer B
dummy,1
{hf; start,atdens; save,$cb}
sapt;monomerB

!interaction contributions
{sapt,SAPT_FROZENA=6;intermol,ca=$ca,cb=$cb}

*************************


Thank you very much in advance
Best regards
Cong Wang
Ph. D. Student

Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND
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