MULTIREFERENCE CL GRADIENTS AND MCSCF 2ND DERIVATIVES

[31] ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) : 5647 - 5654

[32] AN EFFICIENT ALGORITHM FOR CALCULATING ABINITIO ENERGY GRADIENTS USING S, P CARTESIAN GAUSSIANS [J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) : 3676 - 3681

[33] SHEPARD R, 1980, INT J QUANTUM CHEM, V14, P211

[34] GENERALIZATIONS OF THE DIRECT CL METHOD BASED ON THE GRAPHICAL UNITARY GROUP-APPROACH .1. SINGLE REPLACEMENTS FROM A COMPLETE CL ROOT FUNCTION OF ANY SPIN, 1ST ORDER WAVE-FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (12) : 5391 - 5397

[35] COMPARISON OF THE SUPER-CL AND THE NEWTON-RAPHSON SCHEME IN THE COMPLETE ACTIVE SPACE SCF METHOD [J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 323 - 327

[36] THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) : 2384 - 2396

[37] GENERALIZATIONS OF THE DIRECT CL METHOD BASED ON THE GRAPHICAL UNITARY GROUP-APPROACH .2. SINGLE AND DOUBLE REPLACEMENTS FROM ANY SET OF REFERENCE CONFIGURATIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) : 1647 - 1656

[38] A QUADRATICALLY CONVERGENT MULTICONFIGURATION-SELF-CONSISTENT FIELD METHOD WITH SIMULTANEOUS-OPTIMIZATION OF ORBITALS AND CL COEFFICIENTS [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) : 2342 - 2356

[39] A QUADRATICALLY CONVERGENT MCSCF METHOD FOR THE SIMULTANEOUS-OPTIMIZATION OF SEVERAL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) : 5794 - 5801

[40] ORBITAL OPTIMIZATION IN ELECTRONIC WAVE-FUNCTIONS - EQUATIONS FOR QUADRATIC AND CUBIC CONVERGENCE OF GENERAL MULTICONFIGURATION WAVE-FUNCTIONS [J]. PHYSICAL REVIEW A, 1976, 13 (05): : 1682 - 1691

[31] ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) : 5647 - 5654

[32] AN EFFICIENT ALGORITHM FOR CALCULATING ABINITIO ENERGY GRADIENTS USING S, P CARTESIAN GAUSSIANS [J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) : 3676 - 3681

[33] SHEPARD R, 1980, INT J QUANTUM CHEM, V14, P211

[34] GENERALIZATIONS OF THE DIRECT CL METHOD BASED ON THE GRAPHICAL UNITARY GROUP-APPROACH .1. SINGLE REPLACEMENTS FROM A COMPLETE CL ROOT FUNCTION OF ANY SPIN, 1ST ORDER WAVE-FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (12) : 5391 - 5397

[35] COMPARISON OF THE SUPER-CL AND THE NEWTON-RAPHSON SCHEME IN THE COMPLETE ACTIVE SPACE SCF METHOD [J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 323 - 327

[36] THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) : 2384 - 2396

[37] GENERALIZATIONS OF THE DIRECT CL METHOD BASED ON THE GRAPHICAL UNITARY GROUP-APPROACH .2. SINGLE AND DOUBLE REPLACEMENTS FROM ANY SET OF REFERENCE CONFIGURATIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) : 1647 - 1656

[38] A QUADRATICALLY CONVERGENT MULTICONFIGURATION-SELF-CONSISTENT FIELD METHOD WITH SIMULTANEOUS-OPTIMIZATION OF ORBITALS AND CL COEFFICIENTS [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) : 2342 - 2356

[39] A QUADRATICALLY CONVERGENT MCSCF METHOD FOR THE SIMULTANEOUS-OPTIMIZATION OF SEVERAL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) : 5794 - 5801

[40] ORBITAL OPTIMIZATION IN ELECTRONIC WAVE-FUNCTIONS - EQUATIONS FOR QUADRATIC AND CUBIC CONVERGENCE OF GENERAL MULTICONFIGURATION WAVE-FUNCTIONS [J]. PHYSICAL REVIEW A, 1976, 13 (05): : 1682 - 1691