[molpro-user] wrong casscf reference energy for rs2c

[ZOUWL]

Add an option in the rs2c block:

option,nstati=5;


On Wed, Aug 20, 2014 at 9:51 AM, Patrick.Koelle <
Patrick.Koelle at cup.uni-muenchen.de> wrote:

>  Hi,
>
> I have a problem with the rs2c program of molpro. When I am running a casscf(multi)-calculation and subsequently rs2c-calculation the r2sc-program uses the wrong casscf reference energy for the RSPT2 energy calculation of a specific state. My input is:
>
>
>
> ****s0-pt2_1
> memory,2000,m
> file,2,s0-pt2_1.wfu
>
> GPRINT,civector
>
> BASIS=6-31G*
>
> {multi;
> Maxit,30;
> closed,35;
> occ,49;
> wf,86,1;
> state,5;
> }
>
> {rs2c,MAXITI=250,SHIFT=0.2;
> closed,35;
> occ,49;
> WF,86,1;
> Maxit,50;
> state,1,1
> }
>
> {rs2c,MAXITI=250,SHIFT=0.2;
> closed,35;
> occ,49;
> WF,86,1;
> Maxit,50;
> state,1,2
> }
>
> {rs2c,MAXITI=250,SHIFT=0.2;
> closed,35;
> occ,49;
> WF,86,1;
> Maxit,50;
> state,1,3
> }*In the RSPT2 energy calculation of the second state (2.1) the rs2c program uses the wrong reference energy of the third state (3.1) at the casscf level:
>
>
> * RESULTS FOR STATE 2.1*
> * =====================*
>
>
> * Reference energy                   -1101.36134130*
> * Nuclear energy                        630.20724413*
> * Correlation energy                    -1.14995727*
> * !RSPT2 STATE 2.1 Energy            -1102.511298571901*
>
> In the RSPT2 energy calculation of the third state (3.1) the rs2c program uses again the reference energy of the third state (3.1) at the casscf level.
>
> * RESULTS FOR STATE 3.1*
> * =====================*
>
>
> * Reference energy                   -1101.36134130*
> * Nuclear energy                       630.20724413*
> * Correlation energy                    -1.14995668*
>
>
>
> * !RSPT2 STATE 3.1 Energy            -1102.511297988305*Best regards
>
> Patrick
>
>
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> Molpro-user at molpro.net
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>
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