Accurate density functional calculations on large systems.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 123, doi. 10.1002/(SICI)1097-461X(1996)58:2<123::AID-QUA1>3.0.CO;2-#
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Works matching IS 00207608 AND DT 1996 AND VI 58 AND IP 2
Results: 12
1
2
Announcement.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 217, doi. 10.1002/qua.560580203
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- Article
3
Ground-state multiplicities and d-d excitations of transition-metal complexes by effective Hamiltonian method.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 161, doi. 10.1002/(SICI)1097-461X(1996)58:2<161::AID-QUA5>3.0.CO;2-W
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4
Relativity and the chemistry of UF<sub>6</sub>: A molecular Dirac-Hartree-Fock-CI study.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 203, doi. 10.1002/(SICI)1097-461X(1996)58:2<203::AID-QUA9>3.0.CO;2-1
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5
Preface.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 121, doi. 10.1002/qua.560580202
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- Article
6
Hybrid classical quantum force field for modeling very large molecules.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 153, doi. 10.1002/(SICI)1097-461X(1996)58:2<153::AID-QUA4>3.0.CO;2-X
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7
Nonempirical wave functions for very large molecules. I. The PRDDO/M method.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 193, doi. 10.1002/(SICI)1097-461X(1996)58:2<193::AID-QUA8>3.0.CO;2-T
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8
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. fmi, doi. 10.1002/qua.560580201
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- Article
9
On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 147, doi. 10.1002/(SICI)1097-461X(1996)58:2<147::AID-QUA3>3.0.CO;2-Y
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- Article
10
Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 185, doi. 10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U
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11
Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 133, doi. 10.1002/(SICI)1097-461X(1996)58:2<133::AID-QUA2>3.0.CO;2-Z
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12
On some ways of modifying semiempirical quantum chemical methods.
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 58, n. 2, p. 175, doi. 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V
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- Article