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| 12:51:23 PM PST - Wed, Jan 28th 2015 |
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CCSD(T) is a perturbative method that generates just an energy result.
Quote:Extremis Jan 28th 7:55 amI would like to make a cube file with HOMO / LUMO density that takes into consideration CCSD(T) electron correlation (not just SCF density), is there a way to do it?
I have tried to use a
vectors output filename.movecs
command inside the TCE block, but it doesn't work, is there another way?
Thanks,
Andreas |
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