[molpro-user] Molpro-user Digest, Vol 111, Issue 8

[Jyotirmoy Ray]

Dear Zhao,
    You can mix two states which belong to different irreducible
representation if you do the calculation in lower symmetry where B1 and B2
will reduce to single irrep. But if you molecule is in higher symmetry they
will not mix. Off-diagonal terms will be zero.







*Mr. Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
9902235995*

On 16 October 2017 at 15:30, <molpro-user-request at molpro.net> wrote:

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>    1. Can MS-CASPT2 mix states with different irreducible
>       representation (=?ISO-8859-1?B?ZGVyIEFuYmV0ZXIgZGVzIEdlaXN0ZXM=?=)
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> Subject: [molpro-user] Can MS-CASPT2 mix states with different
>         irreducible     representation
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> Dear Molpro users
> My name is Chongyang Zhao. A postdoctoral in Tsinghua university. The
> SA-CASSCF shows very close energies of states with different irreducible
> representation (for example, B1 state and B2 state, only 0.6kcal/mol). Can
> the molpro run the MS-CASPT2 mixing the B1 state and B2 state.
> I saw the manual, it seams that the MS-CASPT2 can mix many states under
> same irreducible representation.
> thanks for your answer!
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