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Re^3: BSSE + ECP problem

Alex Nest
comconadin@gmail.com


On Mon Nov 7 '11 11:29am, Alex Granovsky wrote
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>Hi,

>I'm afraid Sanya was a bit sketchy. In brief, you need:

>1. Extract basis set and ECP information from input, output and punch files.
>2. Create new input with ECP=read, specify basis set manually or externally, remove ECPs from dummy atoms and specify zero nuclear charge for them.

thank you, Alex and Sanya. As I realize, ECP on dummy atoms doesn't have a sense and can be simply removed because electrons of non-dummy atoms "superpose" with only basis functions of dummy atoms.


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