Ab initio calculations on porphin.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 915, doi. 10.1002/qua.560080607
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 1974 AND VI 8
Results: 159
1
2
Electronic correlation studies. II. Self-correlated field method. Application to ground state and first <sup>1</sup> P, <sup>3</sup> P excited states of two-electron atomic systems.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 825, doi. 10.1002/qua.560080602
- By:
- Publication type:
- Article
3
Book Reviews.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 995, doi. 10.1002/qua.560080613
- Publication type:
- Article
4
Dynamic polarizability of helium: A random phase approximation calculation.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 901, doi. 10.1002/qua.560080606
- By:
- Publication type:
- Article
5
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. fmi, doi. 10.1002/qua.560080601
- Publication type:
- Article
6
Basis dependence of wave functions of the ground state and low-lying excited states of planar formaldehyde.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 981, doi. 10.1002/qua.560080612
- By:
- Publication type:
- Article
7
Spin-Projected extended Hartree-Fock equations. II. Odd-electron systems.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 893, doi. 10.1002/qua.560080605
- By:
- Publication type:
- Article
8
Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 941, doi. 10.1002/qua.560080609
- By:
- Publication type:
- Article
9
Error analysis of variationally optimized upper- and lower-bound wave functions for H.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 971, doi. 10.1002/qua.560080611
- By:
- Publication type:
- Article
10
Ab initio calculations on urea.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 857, doi. 10.1002/qua.560080604
- By:
- Publication type:
- Article
11
Matrix elements in all valence electron models.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 925, doi. 10.1002/qua.560080608
- By:
- Publication type:
- Article
12
Correlation effects in the low-lying excited states of the PPP models of alternant hydrocarbons. I. Qualitative rules for the effect of limited configuration interaction.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 951, doi. 10.1002/qua.560080610
- By:
- Publication type:
- Article
13
Extended Hartree-Fock self-consistent field with some results for berylliumlike atomic systems.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 6, p. 839, doi. 10.1002/qua.560080603
- By:
- Publication type:
- Article
14
Dual-basis orthonormality-constrained variation method.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 765, doi. 10.1002/qua.560080511
- By:
- Publication type:
- Article
15
Transformation properties of many-electron wave functions with special attention to the relation between pair-correlated DODS and configuration interaction.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 715, doi. 10.1002/qua.560080507
- By:
- Publication type:
- Article
16
Unified treatment of two-electron integrals. II. One-center, electron repulsion, spin-spin and spin-orbit integrals containing r.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 635, doi. 10.1002/qua.560080502
- By:
- Publication type:
- Article
17
Molecular orbitals of nitrogen at small internuclear distances.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 817, doi. 10.1002/qua.560080516
- By:
- Publication type:
- Article
18
Hammerstein integral equivalent of Riccati's equation.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 677, doi. 10.1002/qua.560080504
- By:
- Publication type:
- Article
19
Hybridization by the maximum overlap method.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 643, doi. 10.1002/qua.560080503
- By:
- Publication type:
- Article
20
Calculation of the magneto-optical activity of the hydrogen molecule.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 789, doi. 10.1002/qua.560080514
- By:
- Publication type:
- Article
21
Method of complex molecular orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 799, doi. 10.1002/qua.560080515
- By:
- Publication type:
- Article
22
Half-projected and projected Hartree-Fock calculations for singlet ground states. II. Lithium hydride.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 733, doi. 10.1002/qua.560080508
- By:
- Publication type:
- Article
23
Electron correlation study for two-electron atoms by a simple correlated wave function.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 755, doi. 10.1002/qua.560080510
- By:
- Publication type:
- Article
24
Equivalence-restricted open-shell.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 707, doi. 10.1002/qua.560080506
- By:
- Publication type:
- Article
25
Virtual orbital transformation prior to configuration interaction with localized orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 777, doi. 10.1002/qua.560080512
- By:
- Publication type:
- Article
26
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. fmi, doi. 10.1002/qua.560080501
- Publication type:
- Article
27
The hammerstein integral equation: a general technique for constructing a rapidly convergent padé-type approximation to the logarithmic derivative.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 693, doi. 10.1002/qua.560080505
- By:
- Publication type:
- Article
28
A general ab initio molecular multi-configuration self-consistent field algorithm.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 783, doi. 10.1002/qua.560080513
- By:
- Publication type:
- Article
29
An investigation into the use of expansion methods in the calculation of chemical shifts and diamagnetic susceptibilities.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 5, p. 745, doi. 10.1002/qua.560080509
- By:
- Publication type:
- Article
30
Validity of the three-center, four-electron model for stability of rare gas halides on the basis of exchange perturbation theory.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 335, doi. 10.1002/qua.560080303
- By:
- Publication type:
- Article
31
The self-consistent symmetrized OPW method with an application to crystalline selenium.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 395, doi. 10.1002/qua.560080307
- By:
- Publication type:
- Article
32
A variational perturbation treatment of the hydrogen molecular ion using the green function method on the united atom.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 319, doi. 10.1002/qua.560080302
- By:
- Publication type:
- Article
33
Generalized open shell SCF theory.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 373, doi. 10.1002/qua.560080306
- By:
- Publication type:
- Article
34
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. fmi, doi. 10.1002/qua.560080301
- Publication type:
- Article
35
Interaction of two H.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 467, doi. 10.1002/qua.560080312
- By:
- Publication type:
- Article
36
Molecules-in-molecules calculations with fixed resonance integrals.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 427, doi. 10.1002/qua.560080309
- By:
- Publication type:
- Article
37
Spin projected EHF method: Calculations for a four-electron model system.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 363, doi. 10.1002/qua.560080305
- By:
- Publication type:
- Article
38
Irreducible tensor operator methods in intermediate-field coupling.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 347, doi. 10.1002/qua.560080304
- By:
- Publication type:
- Article
39
Approximate valence-shell electron unrestricted Hartree-Fock calculations with orthogonalized atomic orbitals: Proton hyperfine splittings in benzyl and related radicals.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 451, doi. 10.1002/qua.560080311
- By:
- Publication type:
- Article
40
Eigenspace manipulation in SCF theory: General formalism.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 423, doi. 10.1002/qua.560080308
- By:
- Publication type:
- Article
41
Integral transform functions and separable potentials.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 209, doi. 10.1002/qua.560080208
- By:
- Publication type:
- Article
42
A comparative calculation on excited state energies of some conjugated hydrocarbons.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 247, doi. 10.1002/qua.560080211
- By:
- Publication type:
- Article
43
Symmetry in the Heitler-London method. II. The determination of the allowed molecular multiplets.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 171, doi. 10.1002/qua.560080204
- By:
- Publication type:
- Article
44
Static and dynamic first- and second-order properties by variational wave functions.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 293, doi. 10.1002/qua.560080215
- By:
- Publication type:
- Article
45
An improved Hellmann-type pseudopotential for atoms and molecules.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 3, p. 435, doi. 10.1002/qua.560080310
- By:
- Publication type:
- Article
46
Comments on kets not strongly symmetry adapted.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 235, doi. 10.1002/qua.560080210
- By:
- Publication type:
- Article
47
Symmetry in the Heitler-London method. I. The connection of the molecular point group with its electron permutation group in the Heitler-London method.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 163, doi. 10.1002/qua.560080203
- By:
- Publication type:
- Article
48
Symmetries of n-electron wave functions under various spatial groups.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 267, doi. 10.1002/qua.560080214
- By:
- Publication type:
- Article
49
On the need of precision in the calculation of the LCAO density matrix of polymers.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 201, doi. 10.1002/qua.560080207
- By:
- Publication type:
- Article
50
Alternative equivalent icosahedral irreducible tensors.
- Published in:
- International Journal of Quantum Chemistry, 1974, v. 8, n. 2, p. 153, doi. 10.1002/qua.560080202
- By:
- Publication type:
- Article