Works matching IS 00207608 AND DT 1987 AND VI 32 AND IP 2

Results: 9

The effect of 'full' and 'limited' counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 207, doi. 10.1002/qua.560320206

By:

Alagona, Giuliano;
Ghio, Caterina;
Cammi, Roberto;
Tomasi, Jacopo

Publication type:

Article

Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He ...︁ He interaction.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 149, doi. 10.1002/qua.560320202

By:

Jeziorska, Małgorzata;
Jeziorski, Bogumił;
Čížek, Jiří

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. fmi, doi. 10.1002/qua.560320201
Publication type:: Article

'Non-muffin tin' corrections of the SCF X.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 193, doi. 10.1002/qua.560320205

By:

Rubin, I. R.;
Lobatch, V. A.;
Shulgin, B. V.

Publication type:

Article

Development and parametrization of sindo1 for second-row elements.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 265, doi. 10.1002/qua.560320209

By:

Jug, Karl;
Iffert, Rüdiger;
Schulz, Joachim

Publication type:

Article

Fixed closest distance of approach dipole potential mapping: An effective alternative to the monopole isopotential approach.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 181, doi. 10.1002/qua.560320204

By:

Mishra, P. C.;
Tewari, R. D.

Publication type:

Article

Symmetry orbitals for one-electron band-structure computations of one-dimensional crystals.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 249, doi. 10.1002/qua.560320208

By:

Koch, Wolfhard;
Seelig, Friedrich Franz

Publication type:

Article

A revisit to molecular path codes: Ordering, comparability, and similarity of benzenoid, nonbenzenoid, and monoradical hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 165, doi. 10.1002/qua.560320203

By:

El-Basil, S.;
El-Enany, M.

Publication type:

Article

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence.

Published in:

International Journal of Quantum Chemistry, 1987, v. 32, n. 2, p. 227, doi. 10.1002/qua.560320207

By:

Alagona, Giuliano;
Ghio, Caterina;
Cammi, Roberto;
Tomasi, Jacopo

Publication type:

Article