期刊
MOLECULAR PHYSICS
卷 99, 期 2, 页码 103-114出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/002689700110005642
关键词
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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.
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