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Re^3: Mistake in Lanl2dz basis for Na?

Richard
bonarlaw@liv.ac.uk

AFAIK there is no problem with lanl2dz for Na - maybe you should try some simple things first (NaH, Na, Na+ etc) and then look at the orbitals and charges.

Although not necessary here, the program will use whatever mixture of basis sets and ecps you give it (sensible or otherwise!)

Richard


On Wed May 27 '09 12:53pm, Vyacheslav wrote
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>My purpose was to make calculation in pure Lanl2dz if it is possible.
>Since the problem with sodium has appeared, it is necessary to choose other variant of job. Is it possible to combine for different atoms two ECPs (Crenbl and Lanl2dz) or ECP-Lanl2dz and all-electron basis set in one run?
>Thanks!
>------------------------------------------
>On Tue May 26 '09 10:05pm, Richard wrote
>----------------------------------------
>>Nothing wrong with ECP; if you need to treat the filled 2s6p subshell explicitly then maybe use CRENBL, or just a normal all-electron basis set.

>>Richard

>

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