Analytical gradients of a state average MCSCF state and a state average diagnostic
2001 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 99, no 2, 103-114 p.Article in journal (Refereed) Published
An efficient method for calculating the Lagrange multipliers and the analytical gradients of one state included in a state average MCSCF wave function is presented. It is demonstrated that the state average energy of an ‘equal-weight’ scheme is invariant to rotations within the state average subspace and that the corresponding rotations should be eliminated from the Lagrangian equations. Finally, a diagnostic is presented, which gauges the energy difference between a state defined by a state average calculation and the corresponding fully variational multi-configurational SCF state.
Place, publisher, year, edition, pages
2001. Vol. 99, no 2, 103-114 p.
IdentifiersURN: urn:nbn:se:uu:diva-143917DOI: 10.1080/002689700110005642ISI: 000165930000005OAI: oai:DiVA.org:uu-143917DiVA: diva2:394383