Re: GUGA

Posted by elem on August 21, 2000 at 02:55:00:

In Reply to: GUGA posted by Dr. Keith T. Kuwata on October 20, 1999 at 08:16:57:

: I am still struggling to do MRCI via MOLCAS. Since a full CI
: is impossible, I want to use a set of reference configurations.
: For one of the species I want to study, the configurations
: with CI coefficient > 0.05 are

: conf/sym 11111 Coeff Weight
: 2 2u200 -.60995 .37203
: 6 2udu0 -.43099 .18575
: 16 2uud0 .24891 .06196
: 22 2u020 .60850 .37027
: 53 0u202 -.06125 .00375
: 74 0u022 .06111 .00373

:
: My question is, how do I specify u(p) vs. d(own) in my
: guga input deck?

: Thanks for your help,

: Keith Kuwata

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Comments:
: : I am still struggling to do MRCI via MOLCAS. Since a full CI : : is impossible, I want to use a set of reference configurations. : : For one of the species I want to study, the configurations : : with CI coefficient > 0.05 are : : conf/sym 11111 Coeff Weight : : 2 2u200 -.60995 .37203 : : 6 2udu0 -.43099 .18575 : : 16 2uud0 .24891 .06196 : : 22 2u020 .60850 .37027 : : 53 0u202 -.06125 .00375 : : 74 0u022 .06111 .00373 : : : : My question is, how do I specify u(p) vs. d(own) in my : : guga input deck? : : Thanks for your help, : : Keith Kuwata