RASSCF output question

Posted by Sergiu Clima on October 15, 2004 at 13:44:23:

Dear rasscf program developers,

I have a question on CI coefficients in the output of the rasscf program. The full output is the following:

printout of CI-coefficients larger than 0.05 for root 1
energy= -9107.212779
conf/sym 1111 22 33 44 Coeff Weight
999 0000 20 20 20 0.28536 0.08143
1001 0000 20 02 20 -0.24870 0.06185
1006 0000 20 uu dd -0.30442 0.09267
1008 0000 20 20 02 -0.28516 0.08132
1010 0000 20 02 02 0.24855 0.06178
1257 0000 uu dd 20 -0.28337 0.08030
1263 0000 uu 20 dd 0.30442 0.09267
1267 0000 uu 02 dd -0.26904 0.07238
1270 0000 uu dd 02 0.28320 0.08020
1274 0000 02 20 20 -0.24870 0.06185
1276 0000 02 02 20 0.22290 0.04969
1282 0000 02 uu dd 0.26904 0.07238
1283 0000 02 20 02 0.24855 0.06178
1285 0000 02 02 02 -0.22280 0.04964

Natural orbitals and occupation numbers for root 1
sym 1: 0.000019 0.000004 0.000013 0.000005
sym 2: 1.083701 0.916278
sym 3: 1.083701 0.916278
sym 4: 1.000402 0.999599

The question is: for the configuration 1006 (0000 20 uu dd -0.30442 0.09267)
does it contain also 0000 20 dd uu ? ( this one is not present in the output)
And how can we know the coefficients of that one?

Thank you in advance.

Follow Ups:

Re: RASSCF output question Per Åke Malmqvist 08:41:02 10/18/04 (0)
Re: RASSCF output question Per Åke Malmqvist 08:32:37 10/18/04 (0)

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Comments:
: Dear rasscf program developers, : I have a question on CI coefficients in the output of the rasscf program. The full output is the following: : : printout of CI-coefficients larger than 0.05 for root 1 : energy= -9107.212779 : conf/sym 1111 22 33 44 Coeff Weight : 999 0000 20 20 20 0.28536 0.08143 : 1001 0000 20 02 20 -0.24870 0.06185 : 1006 0000 20 uu dd -0.30442 0.09267 : 1008 0000 20 20 02 -0.28516 0.08132 : 1010 0000 20 02 02 0.24855 0.06178 : 1257 0000 uu dd 20 -0.28337 0.08030 : 1263 0000 uu 20 dd 0.30442 0.09267 : 1267 0000 uu 02 dd -0.26904 0.07238 : 1270 0000 uu dd 02 0.28320 0.08020 : 1274 0000 02 20 20 -0.24870 0.06185 : 1276 0000 02 02 20 0.22290 0.04969 : 1282 0000 02 uu dd 0.26904 0.07238 : 1283 0000 02 20 02 0.24855 0.06178 : 1285 0000 02 02 02 -0.22280 0.04964 : Natural orbitals and occupation numbers for root 1 : sym 1: 0.000019 0.000004 0.000013 0.000005 : sym 2: 1.083701 0.916278 : sym 3: 1.083701 0.916278 : sym 4: 1.000402 0.999599 : : The question is: for the configuration 1006 (0000 20 uu dd -0.30442 0.09267) : does it contain also 0000 20 dd uu ? ( this one is not present in the output) : And how can we know the coefficients of that one? : : Thank you in advance.

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