[molpro-user] Nonadiabatic coupling matrix elements between Slater determinants

Sve N goretoffel at hotmail.de
Wed Jul 10 10:39:34 BST 2013

Dear Hirohiko,
I haven't tried this, and there might be better ways, if it works, this one is probably only useable, if you are interested in a small number of determinants and not a bigger set:
With "dont,orbitals" and "restrict" it should be possible, to choose one specific occupation as the whole set of configurations in a multi-calculations, and simultaneously leave the orbitals of a former multi-block (your actual calculation) untouched. With this you should be able to use your determinant as usual, as the state of the restricted multi-block for the further procedure...


Regards, Sven
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