| 1:24:02 PM PDT - Tue, Mar 20th 2012 |
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I'd like to ask if anyone knows how to freeze arbitrary orbitals when running calculations (e.g. CCSDT) with the TCE?
I have successfully done this with (e.g.) MP2 in NWChem with an input such as:
MP2
VECTORS SWAP 1 8 2 7
FREEZE 6
END
TASK MP2 ENERGY
In this case, only 2 orbitals are correlated (since there are 8 in this calculation) but instead of them being the highest energy orbitals (7 & 8) I have swapped 1 with 8 and 2 with 7, so that in fact the two core orbitals are correlated instead.
Obviously, this is a weird example, but my question is if this kind of functionality is available for the TCE, because apparently the TCE does not recognize the VECTORS directive.
Is there a workaround?
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