[molpro-user] CASPT2 bug in Molpro 2006?

[Sarah Wilsey]

Hi,

There seems to be a problem with computing CASPT2 energies with RS2C  
for electronic states of Au symmetry in D2h point group. We have  
tried it for several systems (naphthalene cation, anthracene cation,  
pyrene cation) and it always gives the same error message (GA ERROR  
fehler). It works for all other symmetries (we are computing the pi- 
pi* states only, so need to compute B1u, B2g, B3g and Au states).  
Changing the basis set does not solve the problem either. A typical  
input file used is shown below.

Any thoughts or suggestions would be welcome!

Many tanks,

Sarah Wilsey


***,anthracene(+), CASSCF(13,14)/6-31G* D0 optimised geometry, CASPT2/ 
STO-3G Au calc
memory,300,m
GEOMETRY={X,Y,Z
ang
  C,,     -3.6621585610,      -0.7027151237,       0.0000000000
  C,,     -2.4649053948,      -1.4062807606,       0.0000000000
  C,,     -1.2332645318,      -0.7159282986,       0.0000000000
  C,,     -1.2332645318,       0.7159282986,       0.0000000000
  C,,     -2.4649053948,       1.4062807606,       0.0000000000
  C,,     -3.6621585610,       0.7027151237,       0.0000000000
  C,,      0.0000000000,      -1.4002798260,       0.0000000000
  C,,      0.0000000000,       1.4002798260,       0.0000000000
  C,,      1.2332645318,       0.7159282986,       0.0000000000
  C,,      1.2332645318,      -0.7159282986,       0.0000000000
  C,,      2.4649053948,      -1.4062807606,       0.0000000000
  H,,      2.4700375676,      -2.4805799336,       0.0000000000
  C,,      3.6621585610,      -0.7027151237,       0.0000000000
  C,,      3.6621585610,       0.7027151237,       0.0000000000
  C,,      2.4649053948,       1.4062807606,       0.0000000000
  H,,      0.0000000000,      -2.4753154032,       0.0000000000
  H,,     -4.5942641664,      -1.2352602106,       0.0000000000
  H,,     -2.4700375676,      -2.4805799336,       0.0000000000
  H,,     -2.4700375676,       2.4805799336,       0.0000000000
  H,,     -4.5942641664,       1.2352602106,       0.0000000000
  H,,      0.0000000000,       2.4753154032,       0.0000000000
  H,,      4.5942641664,      -1.2352602106,       0.0000000000
  H,,      4.5942641664,       1.2352602106,       0.0000000000
  H,,      2.4700375676,       2.4805799336,       0.0000000000}

BASIS=STO-3G

INT

{HF
wf,93,8,1}

{MCSCF
occ,12,10,10,8,4,3,4,3
closed,12,10,10,8,0,0,0,0
wf,93,8,1
print,civector}

{RS2C
wf,93,8,1}
---



------------------------------------------------------------------------ 
--------------
Dr Sarah Wilsey
EPSRC National Service for Computational Chemistry Software
Department of Chemistry
Imperial College
London SW7 2AZ
Phone: 020 7594 1220      Fax: 020 7594 5804
URL: http://www.nsccs.ac.uk