[molpro-user] problem in CI

[Peter Knowles]

Which version of Molpro is this? I do not see this behaviour with 2010.1.

I do see it crash with

CI VECTOR FOR STATE 3 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

but this is a scientific, rather than software, problem. The difficulty is that the active space is too small to properly represent the third excited state.

Peter

On 13 Apr 2011, at 20:36, Glen Jenness wrote:

> Dear Molpro users,
> I have a colleague trying to do a CI calculation, but he keeps getting the following error:
> 
>  FILE 7 RECORD    3300 OFFSET=          0. NOT FOUND
> 
>  Records on file 7
> 
>  IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   PARENT  MPP_STATE
>    1    3000                  0.       11.         sf          0      0      0      0
>    2    3100                 11.        6.         sf          0      0      0      0
>    3    4000                 17.       33.         sf          0      0      0      0
>    4    4001                 50.       33.         sf          0      0      0      0
>    5    4002                 83.       33.         sf          0      0      0      0
>    6    3800                116.       33.         sf          0      0      0      0
>    7    3802                149.       33.         sf          0      0      0      0
>    8    3700                182.        9.         sf          0      0      0      0
>    9    3200                191.     1452.         sf          0      0      0      0
> 
>  ? Error
>  ? Record not found
>  ? The problem occurs in readm
> 
> Since I've never done any CI calculations with MOLPRO, I'm not quite sure how to overcome this.  Does anyone have any suggestions?
> 
> Thanks!
> Glen Jenness
> 
> P.S.  Here is his input.
> 
> 
> memory,300,m
> 
> gprint,orbitals,civector
> symmetry,x
> orient,noorient
> geometry={
>          Na;
>          Cl1,Na,r2}
> 
> basis=avtz
> 
> r2=2.4
> 
> 
> 
> reforb=2140.2
> refci=6000.2
> savci=6100.2
> 
> text,compute wavefunction at reference geometry
> 
> {hf;occ,11,3;wf,28,1;
> orbital,2100.2}
> 
> {multi;occ,12,3;closed,10,3;
> wf,28,1;state,3;
> natorb,reforb
> noextra}
> 
> {ci;occ,12,3;closed,10,3;
> wf,28,1;state,3;
> thresh,thrdls=1.d-8,thrdlp=8
> orbital,reforb
> save,refci}
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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