SA-CASSCF and PCM


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Posted by Yong-Feng Wang on July 20, 2009 at 03:51:46:

Dear MOLCAS experts and users
Could I run SA-CASSCF with Noneq keyword? The ground state is included in the Root.
The input file:
&RASSCF &END
Title
the rasscf calculation
Spin
1
Symmetry
1
Nactel
16 0 0
Inactive
52
Ras2
13
Frozen
20
Iterations
200, 100
Ciroot
4 4 1
*THRS
*1.0e-08, 1.0e-04, 1.0e-04
JOBIPH
NonEq
End of input



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