Orbital optimisation in single open-shell configurations: A sequential unconstrained minimisation technique.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 943, doi. 10.1002/qua.560090602
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- Article
Works matching IS 00207608 AND DT 1975 AND VI 9
Results: 203
1
2
Variational principles for discontinuous wave functions and the independent particle model of electronic structure.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1069, doi. 10.1002/qua.560090613
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3
Young operators and the Waller-Hartree spinfree method.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 981, doi. 10.1002/qua.560090606
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- Article
4
Energy of interaction of two hydrogen atoms using contracted Gaussian type valence-bond wavefunctions.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1113, doi. 10.1002/qua.560090617
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- Article
5
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. fmi, doi. 10.1002/qua.560090601
- Publication type:
- Article
6
Orbit-orbit molecular integrals over Gaussian orbitals.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1055, doi. 10.1002/qua.560090612
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- Article
7
On the solution of the least-squares local energy variance minimization equations.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 975, doi. 10.1002/qua.560090605
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- Article
8
Spin projections for even electron systems.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1109, doi. 10.1002/qua.560090616
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- Article
9
Extended Hückel theory of hydrogen-molecule interactions.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1021, doi. 10.1002/qua.560090609
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- Article
10
Adiabatic perturbation theory for the degenerate case. II. Perturbation of degenerate bound states embedded in the continuum.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1047, doi. 10.1002/qua.560090611
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- Article
11
Operator formalism for forming ket vectors under some constraints.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 969, doi. 10.1002/qua.560090604
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- Article
12
A method for the construction of orthogonal spin eigenfunctions.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1097, doi. 10.1002/qua.560090615
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- Article
13
Improved convergence of self-consistence procedures in the MC SCF theory.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1009, doi. 10.1002/qua.560090608
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- Article
14
Adiabatic perturbation theory for the degenerate case. I. Perturbation of isolated degenerate or quasidegenerate levels.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1033, doi. 10.1002/qua.560090610
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- Article
15
Coherent states and asymptotic behavior of the symmetric top wave functions.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 951, doi. 10.1002/qua.560090603
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- Article
16
Alternant molecular orbitals (amo's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8-tetracyanoquinodimethane (TCNQ) and chloranil/ para-phenylenediamine (PDC) charge transfer complex.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 1087, doi. 10.1002/qua.560090614
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- Article
17
Correlation effects in the PPP model of alternant π-electronic systems: two-point Padé approximant approach.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 6, p. 987, doi. 10.1002/qua.560090607
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- Article
18
A density functional representation of quantum chemistry. III. Rigorous realization of the program in lattice space.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 871, doi. 10.1002/qua.560090510
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- Article
19
Hartree-Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 775, doi. 10.1002/qua.560090503
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- Article
20
Quantenchemische untersuchungen zum mechanismus der elektrophilen substitution. I. Zur potentialhyperfläche des systems benzol/h.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 923, doi. 10.1002/qua.560090514
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- Article
21
A variational principle for transition and density matrices and approximations to the equations-of-motion.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 825, doi. 10.1002/qua.560090507
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- Article
22
Density matrix in the open shell theory.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 761, doi. 10.1002/qua.560090502
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23
Wechselwirkungen gerichteter ladungsverteilungen. I. Irdo (intermediate retention of differential overlap)-berechnungen zum einfluß des einsamen elektronenpaars am stickstoff auf die relative acidität des β-picolins.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 917, doi. 10.1002/qua.560090513
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- Article
24
Effect of orbiting resonance on the elastic differential cross sections.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 817, doi. 10.1002/qua.560090506
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- Article
25
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. fmi, doi. 10.1002/qua.560090501
- Publication type:
- Article
26
Application of many-body green's functions to the calculation of molecular ionization potentials.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 901, doi. 10.1002/qua.560090512
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- Publication type:
- Article
27
Effect of the rotational motion of molecules on their optical and magneto-optical activity.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 797, doi. 10.1002/qua.560090505
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- Article
28
A density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 855, doi. 10.1002/qua.560090509
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- Article
29
The electronic structure of molecules having arbitrary boundaries.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 887, doi. 10.1002/qua.560090511
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- Article
30
Smooth interpolation, Fourier transformation, and two-center overlap integrals for numerical atomic orbitals.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 789, doi. 10.1002/qua.560090504
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- Article
31
Studies in honour of Väinö Toivo Hovi on the occasion of his sixtieth birthday. Annales Universitatis Turkuensis, Series A No. 162, 1973.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 941, doi. 10.1002/qua.560090515
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32
Nonadiabatic core polarization and penetration correction in alkali-like atoms: Model computations on excited states of helium.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 5, p. 835, doi. 10.1002/qua.560090508
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- Article
33
Electronic correlation studies. III. Self-correlated field method. Application to.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 627, doi. 10.1002/qua.560090405
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- Article
34
Advances in radiation chemistry. Vol. 4. Edited by: M. Burton and J. L. Magee. Published by: Wiley-Interscience, John Wiley & Sons, Inc. New York, 1974.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 755, doi. 10.1002/qua.560090416
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- Article
35
The 'seniority' classification of spin hamiltonian and states of complexes and molecules in approximation of one-centered plethysms.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 669, doi. 10.1002/qua.560090409
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36
Electric field gradient calculation in V.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 691, doi. 10.1002/qua.560090411
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- Article
37
Electronic structure and collective excitations of long molecules with conjugation in the main chain.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 605, doi. 10.1002/qua.560090404
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- Publication type:
- Article
38
The spin-orbit interaction in the configuration nl.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 743, doi. 10.1002/qua.560090415
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- Publication type:
- Article
39
Many-centered and one-centered plethysms in the problem of many centers.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 657, doi. 10.1002/qua.560090408
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- Publication type:
- Article
40
A generalized formula for the energies of alternant molecular orbitals. I. Homonuclear molecules.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 683, doi. 10.1002/qua.560090410
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- Article
41
sc Cellular Multiple Scattering in Molecular Electronic Structure Calculations.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 583, doi. 10.1002/qua.560090403
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42
Nonorthogonal radial orbitals for the configuration l.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 721, doi. 10.1002/qua.560090414
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- Article
43
Selected stable states in large quantum systems.
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- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 649, doi. 10.1002/qua.560090407
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- Publication type:
- Article
44
Nonbonded interactions in membrane active cyclic biopolymers. I. valinomycin-potassium ion complex.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 759, doi. 10.1002/qua.560090418
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- Publication type:
- Article
45
Effect of approximate linear dependence on the solution of the eigenvalue problem: A study by means of the super-secular equation.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 561, doi. 10.1002/qua.560090402
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- Publication type:
- Article
46
Perturbation theory for degenerate states of atomic and molecular systems.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 711, doi. 10.1002/qua.560090413
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- Publication type:
- Article
47
On the use of Gaussian shell type basis orbitals for single-center expansions. I. Evaluation of integrals.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 635, doi. 10.1002/qua.560090406
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- Publication type:
- Article
48
Bibliography of ab initio molecular wave functions. Supplement for 1970-1973. Authors: W. G. Richards, T. E. H. Walker, L. Farnell, and P. R. Scott. Published by: Oxford University Press, London, 1974. Price: $29.95 (£9.50) No. of Pages: 358.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 757, doi. 10.1002/qua.560090417
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- Article
49
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. fmi, doi. 10.1002/qua.560090401
- Publication type:
- Article
50
Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases.
- Published in:
- International Journal of Quantum Chemistry, 1975, v. 9, n. 4, p. 701, doi. 10.1002/qua.560090412
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- Publication type:
- Article