Expansion of a wave function in a Gaussian basis. I. Local versus global approximation.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 203, doi. 10.1002/qua.24224
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- Article
Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 3
Results: 32
1
2
Unitary perturbation theory applied to multiconfigurational reference functions.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 230, doi. 10.1002/qua.24103
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- Article
3
Potential energy surfaces and properties of ICN<sup>−</sup> and ICN.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 366, doi. 10.1002/qua.24011
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- Article
4
Composite particles in quantum chemistry: From two-electron bonds to cold atoms.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 185, doi. 10.1002/qua.24125
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- Article
5
Coherent quantum processes in thermal and nonequilibrium environments.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 316, doi. 10.1002/qua.24129
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- Article
6
Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 296, doi. 10.1002/qua.24095
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- Article
7
Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 245, doi. 10.1002/qua.24088
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8
Inside Cover, Volume 113, Issue 3.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. iii, doi. 10.1002/qua.24377
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- Article
9
Linear response function approach for the boundary problem of QM/MM methods.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 336, doi. 10.1002/qua.24106
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- Article
10
Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 356, doi. 10.1002/qua.24146
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- Article
11
Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 272, doi. 10.1002/qua.24072
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- Article
12
Arrows of time and fundamental symmetries in chemical physics.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 173, doi. 10.1002/qua.24168
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13
Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 330, doi. 10.1002/qua.24179
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- Article
14
External source method for Kubo-transformed quantum correlation functions.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 326, doi. 10.1002/qua.24047
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- Article
15
Study of simulation method of time evolution in rigged QED.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 190, doi. 10.1002/qua.24087
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- Article
16
Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 290, doi. 10.1002/qua.24018
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- Article
17
Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 386, doi. 10.1002/qua.24058
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18
Pair natural orbitals in explicitly correlated second-order møller-plesset theory.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 224, doi. 10.1002/qua.24098
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19
Cover Image, Volume 113, Issue 3.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. i, doi. 10.1002/qua.24376
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- Article
20
TDDFT study on quantization behaviors of nonadiabatic couplings in polyatomic systems.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 263, doi. 10.1002/qua.24130
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- Article
21
Special Issue: Seventh congress of the international society for theoretical chemical physics.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 171, doi. 10.1002/qua.24329
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22
Path integral approach to the calculation of reaction rates for a reaction coordinate coupled to a dual harmonic bath.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 306, doi. 10.1002/qua.24013
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- Article
23
Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 218, doi. 10.1002/qua.24093
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- Article
24
Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 277, doi. 10.1002/qua.24028
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25
Basis set limit computation of dynamic polarizability at near-resonance region.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 286, doi. 10.1002/qua.24148
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26
Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 382, doi. 10.1002/qua.24111
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27
Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 348, doi. 10.1002/qua.24052
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28
Self-consistent field treatment and analytical energy gradient of local response dispersion method.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 257, doi. 10.1002/qua.24092
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29
Functional dependence of excitation energy for pentacene/C<sub>60</sub> model complex in the nonempirically tuned long-range corrected density functional theory.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 252, doi. 10.1002/qua.24023
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30
Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 375, doi. 10.1002/qua.24203
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31
Calculation of the electron transfer coupling matrix element in diabatic reactions.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 342, doi. 10.1002/qua.24074
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32
Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 239, doi. 10.1002/qua.24045
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