[molpro-user] Is there a special variable for the state-averaged energy in SA-CASSCF?

[Peter Knowles]

There isn't a variable for this, but it is possible to write an input which will do what you want. Peter

geometry={b;h,b,2.5}
rhf
mcweight=[3,2,1]
mcstate=3
mcscf
show,energy
eav=0
denom=0
do i=1,#mcweight
eav=eav+mcweight(i)*energy(i)
denom=denom+mcweight(i)
enddo
eav=eav/denom

On 27 Jul 2012, at 01:01, Seth Olsen wrote:

> 
> I'm doing some scripting using the molpro language, and it would be useful to know if the state-averaged energy can be called from a special variable (instead of being built from the elements of vector variable energy(i)).  BTW, is there a place to look for a complete list of variables that can be called?  Is the list in section 8.8 of the manual exhaustive? -Seth
> ---------------------------------------------------
> Seth Olsen
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> 6-431 Physics Annexe
> School of Mathematics and Physics
> The University of Queensland
> Brisbane QLD 4072 Australia
> seth.olsen at uq.edu.au
> +61 7 3365 2816
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Prof. Peter J. Knowles             
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