Re: CSF expansions 2


[ Molcas user's WWWBoard ]

Posted by Per Åke Malmqvist on January 20, 2009 at 18:21:15:

In Reply to: CSF expansions 2 posted by Willem Van den Heuvel on January 20, 2009 at 14:59:22:

Dear Willem,
I have checked and double-checked: The routines in the rassi programs do the right thing,
which is precisely as you have quoted below; this is exactly in accordance with
Shavitt as well.

This means that I gave the wrong sign earlier. I'm sorry,

: where a and b represent alpha and beta spin. Both have spin S=1/2 and Ms=1/2. I have used the algorithm given by Shavitt in a Lecture Note on GUGA [1] and find, for Ms=1/2:

: uud = 1/sqrt(6) * ( -2|aab| + |aba| + |baa| )
: udu = 1/sqrt(2) * ( |aba| - |baa| ),

: so with opposite sign for uud but equal sign for udu.

: Which one is correct?

: ref: [1] I. Shavitt, in 'The Unitary Group', ed. J. Hinze, Lecture Notes in Chemistry 22, Springer-Verlag, Berlin, 1981, p.55.

:
: Best regards,

: Willem Van den Heuvel




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]