[molpro-user] STATE directive in RS2 and RS3.

Kirk Peterson kipeters at wsu.edu
Tue Feb 9 17:46:12 CET 2016

Hi Dawid,

the problem is that it is a directive, not an option :^)

So precede it by a semicolon and not a comma and it should then work.



> On Feb 9, 2016, at 1:10 AM, Dawid das <addiw7 at googlemail.com> wrote:
> Dear Molpro Experts,
> I want to do geometry optimization in the first excited state using CASPT3 method.
> When I use input like:
> {rs3, shift=0.1, root=2, state,1,2
> }
> or anything that has STATE directive I get error like:
>  Error on RS3 directive
>  Unknown parameter STATE for set MRCI:RS3
> Even when I use rs2 I get the same error but with RS2 instead of RS3.
> In manual it is said that STATE directive is valid for RS2 and RS3!
> How is this possible that I get this error?
> Best wishes,
> Dawid Grabarek
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