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Re^6: Starting virtual orbitals for MCSCF

Pavlo Solntsev
pavlo.solntsev@gmail.com


Alex,

I am looking a way to generate symmetry adapted NBO type orbitals as starting orbitals for MCSCF. I found AONBO keyword works fine and i can see NBO orbitals in a PUNCH file. Is there any way i can punch NLMO orbitals by using AONLMO or strictly speaking all orbitals from http://www.chem.wisc.edu/~nbo5/transmatrix.htm. They are in the OUTPUT file but not in PUNCH file. If it is a limitation, could please add this request  to your list "TODO".

Thank you.

Pavel.




On Sat Mar 15 '14 6:24pm, Alex Granovsky wrote
----------------------------------------------
>Dear Pavel,
>
>
>>Thank you for comments and the link. At least i know which orbitals
>> i should use and how to get them. One more question. I played with
>> benzene as a test and realized that ChemCraft can't read NBO
>> orbitals for point group .gt. C1. Should i use just another viewer
>> or i can re-read NBO orbitals with prtmo=.t. and runtyp=prop and
>> visualize them.

>I do not know much on the alternative viewers for NBO so I'd suggest
>to try the prtmo trick.

>All the best,
>Alex


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