APPROXIMATE DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN MOLECULAR ENERGETICS AND DYNAMICS

[1] MODEL POTENTIAL CALCULATIONS FOR 2ND-ROW TRANSITION-METAL MOLECULES WITHIN THE LOCAL-SPIN-DENSITY METHOD [J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) : 4573 - 4580

[2] ANDZELM J, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P155

[3] CHEMISORPTION OF CO ON PD(100) - AN LCGTO-LSD CLUSTER STUDY [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (05) : 1091 - 1104

[4] ANDZELM J, 1989, ACS SYM SER, V394, P229

[5] [Anonymous], 1986, AB INITIO MOL ORBITA

[6] A THEORETICAL-STUDY OF HYDRIDOCOBALT CARBONYLS .2. INTERDEPENDENCE OF GEOMETRY AND ELECTRONIC-STRUCTURE [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) : 4967 - 4978

[7] 1ST PRINCIPLES INVESTIGATION ON THE VALIDITY OF THE PEIERLS MECHANISM FOR THE DIMERIZATION ENERGY OF TRANSPOLYACETYLENE [J]. SYNTHETIC METALS, 1987, 21 (03) : 301 - 304

[8] ORBITAL FORCES IN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO THE COPPER DIMER [J]. PHYSICAL REVIEW B, 1985, 32 (04): : 2141 - 2148

[9] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51

[10] Baerends E. J., 1984, Local Density Approximations in Quantum Chemistry and Solid State Physics. Proceedings of a Symposium on Local Density Approximations in Quantum Chemistry and Solid State Theory, P415

[1] MODEL POTENTIAL CALCULATIONS FOR 2ND-ROW TRANSITION-METAL MOLECULES WITHIN THE LOCAL-SPIN-DENSITY METHOD [J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) : 4573 - 4580

[2] ANDZELM J, 1991, DENSITY FUNCTIONAL METHODS IN CHEMISTRY, P155

[3] CHEMISORPTION OF CO ON PD(100) - AN LCGTO-LSD CLUSTER STUDY [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (05) : 1091 - 1104

[4] ANDZELM J, 1989, ACS SYM SER, V394, P229

[5] [Anonymous], 1986, AB INITIO MOL ORBITA

[6] A THEORETICAL-STUDY OF HYDRIDOCOBALT CARBONYLS .2. INTERDEPENDENCE OF GEOMETRY AND ELECTRONIC-STRUCTURE [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) : 4967 - 4978

[7] 1ST PRINCIPLES INVESTIGATION ON THE VALIDITY OF THE PEIERLS MECHANISM FOR THE DIMERIZATION ENERGY OF TRANSPOLYACETYLENE [J]. SYNTHETIC METALS, 1987, 21 (03) : 301 - 304

[8] ORBITAL FORCES IN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO THE COPPER DIMER [J]. PHYSICAL REVIEW B, 1985, 32 (04): : 2141 - 2148

[9] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51

[10] Baerends E. J., 1984, Local Density Approximations in Quantum Chemistry and Solid State Physics. Proceedings of a Symposium on Local Density Approximations in Quantum Chemistry and Solid State Theory, P415