| 9:55:26 AM PDT - Thu, Jul 25th 2013 |
|
spherical functions available
|
Alexx,
You have the option of switching to a basis set that makes use of spherical functions by adding the keyword "spherical" to the basis set section label, as descrived in the documentation
http://nwchemgit.github.io/index.php/Release62:Basis
Using spherical functions, you have 6 d orbitals and 7 f orbitals.
When linear dependence is present we do apply the Lowdin canonical orthogonalization method (as described - for example - in the Szabo & Ostlund book).
Cheers, Edo
|