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Benchmark calculations using the individually selecting configuration interaction method
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
An alternate derivation of the Herman-Kluk (coherent state) semiclassical initial value representation of the time evolution operator
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Ab initio investigation of the gas phase reaction SO~2+H~2O→SO~2OH radical
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Computation and analysis of molecular Hartree-Fock momentum intracules
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Experimental and theoretical study of dicyanocarbene C(CN)~2
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X ^2Sigma^+) molecules BaF and YbF
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
A geometric approach to direct minimization
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Analytic MRCI gradient for excited states: formalism and application to the n-pi^* valence- and n-(3s,3p) Rydberg states of formaldehyde
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Key properties of monohalogen substituted phenols: interpretation in terms of the electron localization function
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Electronic structures of osmium dinitrides and dinitrogen molecule activation by the osmium atom
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Brueckner-type reference determinants in applications of coupled cluster methods to excited states
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
A theoretical study of the 2^1A~g←1^1A~g two-photon transition and its vibronic band in trans-stilbene
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
The pseudo-Jahn-Teller effect: a CASSCF diagnostic
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Parallelization of analytical Hartree-Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree-Fock equations
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Searching for quarks: a quantum chemical assisted approach
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Eigenvalues, integer discontinuities and NMR shielding constants in Kohn-Sham theory
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Electron correlation and the self-interaction error of density functional theory
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics -
Theoretical study of hyperfine coupling constants and electron spin g factors for X^2Sigma^+ diatomics from Groups 1 and 2
British Library Conference Proceedings | 2002|Keywords: molecular quantum mechanics, quantum mechanics
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