Ceilidh ... Re^7: How to find out, some basis is spherical or cartesian?

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Re^7: How to find out, some basis is spherical or cartesian?

Thank you very much for your comments, dear Sanya and Roman!
One question and some more comments.

1) Are basis sets with ECPs different too (i.e. spherical or Cartesian)?

2) By my bitter experience using of d5 option with Cartesian basis sets has catastrophic consequences! As a rule results will be crazy. I have many such junks.

3) (I am sorry for unrealizable dreams…) It would be good to enter into a manual the warning concerning this d5 option (for novices similar to me). It would be very philanthropic action! Even more humane action is to give in a manual the characteristic to each basis set contained in FF, is it spherical or Cartesian…

Thu Jan 21 '10 7:52pm

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