Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Roman Zubatyuk
zubatyuk@gmail.com

Some bases are were parametrized with cartesian d and higher functions, some with spherical. So, in general, you need to look at the original paper presenting the basis set. Most of the modern basis sets were parametrized using spherical harmonics. Pople's 6-31G basis sets were parametrized with cartesian d-functions, but 6-311G were not.

Regards,
Roman.




On Tue Jan 19 '10 7:07pm, Vyacheslav wrote
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>How I recognize, whether the d5 option is ignored or not?
>And also - how Firefly finds out when to ignore this option and when no?

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>On Mon Jan 18 '10 6:43pm, sanya wrote
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>>Just eneter d5=.t. If the basis is spherical, this option will be simply ignored.

>