Zobrazeno 1 - 10
of 284
pro vyhledávání: '"Frank E. Harris"'
Publikováno v:
The journal of physical chemistry. A. 121(41):7993-8002
Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit - C=N - CH 3), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the
Autor:
Frank E. Harris
Publikováno v:
Molecular Physics. 115:2048-2051
Methods of integral computation for atomic Hylleraas methods are reviewed and difficulties in evaluating kinetic-energy integrals are noted. This problem can be avoided, at least for Hylleraas-CI, by expressing the kinetic-energy integrals in terms o
Publikováno v:
Recent Progress in Computational Sciences and Engineering
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f7cd1dfcb0734769cf088b06fcf979a
https://doi.org/10.1201/9780429070655-127
https://doi.org/10.1201/9780429070655-127
Publikováno v:
Zeitschrift für Physikalische Chemie. 230:589-632
A method for the computation of electronic energies of stereoregular polymers is reviewed, using a formulation that makes use of Fourier-representation techniques and the Ewald procedure for accelerating the convergence of lattice sums. That method i
Autor:
Frank E. Harris
The Hylleraas-CI (Hy-CI) method is conventionally defined as based on superposition-of-configurations (also called configuration interaction) wave functions in which each term (configuration) is built from an orbital product to which is appended at m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2c6b1d9cbe9454d6aa379438b1ce82a
https://doi.org/10.1016/bs.aiq.2017.04.001
https://doi.org/10.1016/bs.aiq.2017.04.001
Autor:
Joseph G. Fripiat, Frank E. Harris
Publikováno v:
SCIENCE CHINA Chemistry. 57(10):1355-1362
Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergen
Autor:
Frank E. Harris
Publikováno v:
The Journal of chemical physics. 145(12)
Autor:
Frank E. Harris
This contribution surveys the current status of analytical methods based on the use of exponentially correlated wave functions for atom-like four-body problems. The topics reviewed include the history of the research area, Hylleraas wave functions, b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de4b26f50c21dd68b0e2f4bb44f7f35b
https://doi.org/10.1016/bs.aiq.2015.09.005
https://doi.org/10.1016/bs.aiq.2015.09.005
Publikováno v:
Albert, V, Guevara, N L, Sabin, J R & Harris, F E 2009, ' Few-parameter exponentially correlated wavefunctions for the ground state of lithium ', International Journal of Quantum Chemistry, vol. 109, pp. 3791-3797 . https://doi.org/10.1002/qua.22425
Compact, but relatively accurate wavefunctions for the ground state of the Li atom were obtained through the use of a limited basis of exponentially correlated functions with optimized nonlinear parameters. In contrast to our earlier work, the basis
Publikováno v:
International Journal of Quantum Chemistry. 18:355-361
The FAKE method of semiempirical molecular orbital calculation is described and illustrated for representative compounds of H, C, N, O, and F. The method is of extended Huckel type, but it includes neighbor charge effects and uses exactly calculated