[molpro-user] problem in CI

[Glen Jenness]

I'm not sure which version my collaegue was using.  I'm guessing 2009.1.  However I did run it with 2010.1, patch level 6 and got the same error he did.

I'll forward on the advice both Peter and Tory gave-Thanks!

Peter Knowles <KnowlesPJ at Cardiff.ac.uk> wrote:

>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
>Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208 74805
>
>
>
>