[molpro-user]How to do MRSDCI calculations?
Kirk Peterson
kipeters at wsu.edu
Tue Apr 22 15:57:40 BST 2008
Dear Yong,
the default with the mrci or ci command is to perform an internally
contracted MRCI with single and double excitations
relative to the reference function. Higher excitations (mrcisdtq,
etc.) are not possible.
-Kirk
On Apr 21, 2008, at 8:07 PM, Yong wrote:
>
> Dear Molpro users,
>
> I looked through the manual ,but there are only several command
> just like NOPAIR, NOSING to restrict
> classes of excitations.Can you tell me whether an mrci calculation
> using the ci command does mrsdci or
> mrsdtqci ? How could I perform mrsdci calculation using molpro ?
>
> Any suggestion would be appreciated.
>
> Yours, Yong
>
>
>
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