Optimized Gaussian basis sets for use with relativistic effective (core) potentials: LiAr.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 789, doi. 10.1002/qua.560400608
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- Article
Works matching IS 00207608 AND DT 1991 AND VI 40
Results: 162
1
2
Exact and approximate solutions to the one-center McMurchie-Davidson tree-search problem.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 809, doi. 10.1002/qua.560400610
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- Article
3
Ab initio SCF calculations on [V<sub>10</sub>O<sub>28</sub>]<sup>6−</sup>: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 723, doi. 10.1002/qua.560400603
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- Article
4
A contracted bromine basis set for use in calculation of molecular energies.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 781, doi. 10.1002/qua.560400607
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5
Introduction.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 721, doi. 10.1002/qua.560400602
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- Article
6
The COLUMBUS Standard Integral File Structure: A proposed interchange format.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 865, doi. 10.1002/qua.560400613
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- Publication type:
- Article
7
Two-electron repulsion integrals over Gaussian s functions.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 745, doi. 10.1002/qua.560400604
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- Article
8
Spin-orbit (core) and core potential integrals.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 773, doi. 10.1002/qua.560400606
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- Article
9
Portable tools and applications for parallel computers.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 847, doi. 10.1002/qua.560400612
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- Article
10
The prism algorithm for two-electron integrals.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 753, doi. 10.1002/qua.560400605
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- Article
11
Ab initio methods for large systems.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 797, doi. 10.1002/qua.560400609
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- Article
12
Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. 829, doi. 10.1002/qua.560400611
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- Article
13
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 6, p. fmi, doi. 10.1002/qua.560400601
- Publication type:
- Article
14
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. fmi, doi. 10.1002/qua.560400501
- Publication type:
- Article
15
Transforming Gaussians into Wannier functions using inversion of cyclic matrix.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 703, doi. 10.1002/qua.560400512
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- Article
16
Study of the substituent effect on conjugated chain polymers by quantitative PCO method.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 611, doi. 10.1002/qua.560400505
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- Publication type:
- Article
17
Pauling's criterion of bond strength and the relative bond lengths in molecule ML<sub>k</sub>.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 675, doi. 10.1002/qua.560400509
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- Publication type:
- Article
18
Analytic form of Thomas-Fermi-Dirac dielectric function for III-V compound semiconductors.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 695, doi. 10.1002/qua.560400511
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- Article
19
On the conditions for physical admissibility of Schrödinger wave functions.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 605, doi. 10.1002/qua.560400504
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- Article
20
On the connection between certain properties of the second-order reduced density matrix and the occurrence of coherent-dissipative structures in disordered condensed matter.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 649, doi. 10.1002/qua.560400508
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- Article
21
Variational calculation of vibrational energies of triatomic molecules using SCF optimized modes.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 685, doi. 10.1002/qua.560400510
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- Publication type:
- Article
22
Formulation of N- and v-representable density functional theory. IV. Non-Born-Oppenheimer approach.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 589, doi. 10.1002/qua.560400503
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- Article
23
Basic principles and techniques of molecular quantum mechanics. By Ralph E. Christoffersen, Springer-Verlag, New York, 1989, xiv + 686 pp., $79.00.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 719, doi. 10.1002/qua.560400514
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- Article
24
A quantum-chemical study of the LiH + LiH⋅<sup>−</sup> ⇄ LiH<sub>2</sub><sup>−</sup> + Li⋅ reaction.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 643, doi. 10.1002/qua.560400507
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- Publication type:
- Article
25
Multidimensional wave-packet analysis: Splitting method for time-resolved property determination.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 577, doi. 10.1002/qua.560400502
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- Publication type:
- Article
26
A graphical approach to configuration interaction studies in molecules using determinants of nonorthogonal orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 709, doi. 10.1002/qua.560400513
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- Publication type:
- Article
27
Harmonic oscillator tensors in contact transformation theory.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 5, p. 623, doi. 10.1002/qua.560400506
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- Publication type:
- Article
28
Second-order perturbational treatment of normal coordinates in the string model for the hydration reaction of formaldehyde.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 435, doi. 10.1002/qua.560400402
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29
Phase associated with the single-particle density of many-electron systems.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 501, doi. 10.1002/qua.560400406
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30
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. fmi, doi. 10.1002/qua.560400401
- Publication type:
- Article
31
A quantum chemical investigation of pyrolysis reactions of glyoxylic acid ethylester.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 491, doi. 10.1002/qua.560400405
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32
A time-dependent molecular orbital approach to electron transfer in ion-metal surface collisions.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 545, doi. 10.1002/qua.560400409
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33
MCSCF/ MCLR Studies of potential energy surfaces, spectra, and properties of the X<sup>1</sup> A<sub>1</sub> and a<sup>3</sup> B<sub>2</sub> states of ozone.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 475, doi. 10.1002/qua.560400404
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- Article
34
The elements of Flatland: Hartree-Fock atomic ground states in two dimensions for Z = 1-24.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 527, doi. 10.1002/qua.560400408
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35
The electronic structure of parallel β-pleated sheets in proteins: An ab initio computation including electron correlation.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 559, doi. 10.1002/qua.560400410
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- Publication type:
- Article
36
Harmonic oscillator tensors. I. The nondegenerate case.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 457, doi. 10.1002/qua.560400403
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- Publication type:
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37
Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 511, doi. 10.1002/qua.560400407
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- Publication type:
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38
Erratum: Dirac-Fock self-consistent field method for closed-shell molecules with kinetic balance and finite nuclear size.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 429, doi. 10.1002/qua.560400315
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- Article
39
Midgap levels of photoexcited conductive polymers. I. A simple description of the midgap levels based on molecular orbital interaction.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 305, doi. 10.1002/qua.560400304
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- Publication type:
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40
First-Order geometrical response equations for state-averaged multiconfigurational self-consistent field (.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 361, doi. 10.1002/qua.560400308
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41
Ab initio.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 389, doi. 10.1002/qua.560400310
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- Publication type:
- Article
42
Quantum-Chemical modeling of catecholamine storage including continuum solvent effects.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 299, doi. 10.1002/qua.560400303
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- Publication type:
- Article
43
Second-order correlation potential in the Kohn-Sham approximation for atoms.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 421, doi. 10.1002/qua.560400314
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- Publication type:
- Article
44
Normalized irreducible tensorial matrix expansions applied to an effective sp-type Hamiltonian for the PES of water.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 347, doi. 10.1002/qua.560400307
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- Publication type:
- Article
45
On some relations to wave functions of one-dimensional Schrödinger equation.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 289, doi. 10.1002/qua.560400302
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46
A
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 415, doi. 10.1002/qua.560400313
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- Publication type:
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47
Ionization potentials, electron affinities, electronegativities, and hardnesses of fractional charged atoms from the density-functional theory.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 323, doi. 10.1002/qua.560400306
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- Publication type:
- Article
48
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. fmi, doi. 10.1002/qua.560400301
- Publication type:
- Article
49
Further investigation of the spatial generalization of Kato's theorem by a variational density-functional approach.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 409, doi. 10.1002/qua.560400312
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- Publication type:
- Article
50
Midgap levels of photoexcited conductive polymers. II. Detailed analysis of trans-polyacetylene.
- Published in:
- International Journal of Quantum Chemistry, 1991, v. 40, n. 3, p. 315, doi. 10.1002/qua.560400305
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- Publication type:
- Article