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Showing results for ISSN matching 1432-2234

Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set

JOURNAL ARTICLE published April 2005 in Theoretical Chemistry Accounts

Authors: C. P. Kelly | C. J. Cramer | D. G. Truhlar

https://doi.org/10.1007/s00214-004-0624-x Actions

SCF-MO-LCGO studies on hydrogen bonding. The water dimer

JOURNAL ARTICLE published 1971 in Theoretica Chimica Acta

Authors: Geerd H. F. Diercksen

https://doi.org/10.1007/bf00528559 Actions

Electron densities from the Brueckner Doubles method

JOURNAL ARTICLE published July 1993 in Theoretica Chimica Acta

Authors: Caroline M. Heusden | Rika Kobayashi | Roger D. Amos | Nicholas C. Handy

https://doi.org/10.1007/bf01113514 Actions

Clifford algebra and unitary group formulations of the many-electron problem

JOURNAL ARTICLE published 1988 in Theoretica Chimica Acta

Authors: Josef Paldus | Bogumil Jeziorski

https://doi.org/10.1007/bf00528196 Actions

Electronic structure of linear halogen compounds

JOURNAL ARTICLE published 1974 in Theoretica Chimica Acta

Authors: Peter A. Straub | A. D. McLean

https://doi.org/10.1007/bf00527478 Actions

Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies

JOURNAL ARTICLE published 20 April 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Nayana Vaval | Sourav Pal | Debashis Mukherjee

https://doi.org/10.1007/s002140050310 Actions

A CSF-based multireference coupled pair approximation

JOURNAL ARTICLE published June 1993 in Theoretica Chimica Acta

Authors: Takeo Sakai | Kiyoshi Tanaka

https://doi.org/10.1007/bf01112984 Actions

Catchment region partitioning of energy hypersurfaces, I

JOURNAL ARTICLE published April 1981 in Theoretica Chimica Acta

Authors: Paul G. Mezey

https://doi.org/10.1007/bf02426907 Actions

Comparative theoretical study of the dissociation process of the isoelectronic molecules BH3CO, CH2CO, HNCO, CO2 and BH3N2, CH2N2, HN3, N2O

JOURNAL ARTICLE published 1982 in Theoretica Chimica Acta

Authors: Jacques Breulet | Jacques Lievin

https://doi.org/10.1007/bf00573865 Actions

High-quality Gaussian basis sets for fourth-row atoms

JOURNAL ARTICLE published 1992 in Theoretica Chimica Acta

Authors: Harry Partridge | Knut Faegri

https://doi.org/10.1007/bf01113252 Actions

Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors

JOURNAL ARTICLE published December 1985 in Theoretica Chimica Acta

Authors: Krzysztof Wolinski | Bj�rn O. Roos | Andrzej J. Sadlej

https://doi.org/10.1007/bf00527668 Actions

TiCl, TiH, and TiH + bond energies: a test of a correlation-consistent Ti basis set

JOURNAL ARTICLE published 7 December 1999 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Charles W. Bauschlicher Jr

https://doi.org/10.1007/s002140050524 Actions

Molecular interactions in a homogeneous electric field: the (HF)2 complex

JOURNAL ARTICLE published March 1993 in Theoretica Chimica Acta

Authors: G. Alagona | R. Cammi | C. Ghio | J. Tomasi

https://doi.org/10.1007/bf01374586 Actions

Adding the linked contributions of Triples and Quadruples to a size-consistent Singles and Doubles CI

JOURNAL ARTICLE published November 1993 in Theoretica Chimica Acta

Authors: J. Sanchez-Marin | D. Maynau | J. P. Malrieu

https://doi.org/10.1007/bf01113533 Actions

Atomic electron-pair distances and subshell radii in position and momentum space

JOURNAL ARTICLE published 16 June 1999 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Toshikatsu Koga | Hisashi Matsuyama

https://doi.org/10.1007/s002140050471 Actions

Finite-field many-body perturbation theory. Calculations of the dipole polarizability of the fluoride ion using electric-field-variant gaussian-type orbitals

JOURNAL ARTICLE published 1981 in Theoretica Chimica Acta

Authors: Stephen Wilson | Andrzej J. Sadlej

https://doi.org/10.1007/bf00554384 Actions

Static electric properties of LiH: explicitly correlated coupled cluster calculations

JOURNAL ARTICLE published 30 November 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Daniel Tunega | Jozef Noga

https://doi.org/10.1007/s002140050368 Actions

CCSD(T) expectation value calculations of first-order properties

JOURNAL ARTICLE published 10 December 1997 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Miroslav Medveď | Miroslav Urban | Jozef Noga

https://doi.org/10.1007/s002140050282 Actions

Constrained anisotropic dipole oscillator strength distribution techniques, and reliable results for anisotropic and isotropic dipole molecular properties, with applications to H2 and N2

JOURNAL ARTICLE published 1992 in Theoretica Chimica Acta

Authors: Ashok Kumar | William J. Meath

https://doi.org/10.1007/bf01113134 Actions

Relativistic perturbation theory of chemical properties

JOURNAL ARTICLE published 1990 in Theoretica Chimica Acta

Authors: A. Rutkowski | W. H. E. Schwarz

https://doi.org/10.1007/bf00528879 Actions
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