accessing MOs from python

11:09:50 PM PDT - Mon, Mar 14th 2011
Is there a way to access the converged scf vectors and the basis contraction info from a Python tasks? -- With best regards, Grigory Shamov

Forum Vet

12:28:19 PM PDT - Fri, Apr 1st 2011
Not at present. The Python interface would need to be extended to enable the access. Bert Quote: Mar 15th 6:09 am Is there a way to access the converged scf vectors and the basis contraction info from a Python tasks? -- With best regards, Grigory Shamov