EMIL vs symmetry


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Posted by Pawel Wielgus on April 27, 2006 at 20:05:28:

Dear MOLCAS Users,

I have a problem regarding EMIL syntax and symmetry specification: having Li2 dimer I want to calculate CAS wavefunction using D2h. In EMIL, nosym means no symmetry, and if blank - highest symmetry possible is used. Indeed, but I found that the order of irreps has totaly changed! MOLCAS refuses to accept Symmetry keyword in SEWARD. I expect that this change can be due to different symmetry generators. I like EMIL, but I need:
Symmetry
X Y Z
How to controll this??

Any help will be appreciated,

Regards

Pawel Wielgus


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