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

Follow Ups:

• Re: GUGA HENRIQUE SOUZA CAUDURO 16:41:20 11/13/00 (0) 200.231.33.233
• Re: GUGA elem 02:55:00 8/21/00 (0) 200.226.71.139
• Re: GUGA Per-Olof Widmark 14:07:30 11/10/99 (0) 130.235.29.69

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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