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The density matrix in the unrestricted Hartree-Fock method

โœ Scribed by M. M. Mestechkin

Book ID
112361964
Publisher
Springer
Year
1968
Tongue
English
Weight
454 KB
Volume
2
Category
Article
ISSN
0040-5760

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๐Ÿ“œ SIMILAR VOLUMES

The generator coordinate method in the u
The generator coordinate method in the unrestricted Hartree-Fock formalism
โœ W. F. D. Angelotti; R. L. A. Haiduke; M. Trsic ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 289 KB

## Abstract The generator coordinate method was implemented in the unrestricted Hartreeโ€Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generato

Methods for improving spin densities obt
Methods for improving spin densities obtained from unrestricted Hartreeโ€”Fock wavefunctions
โœ A.T. Amos; D.R. Beck; I.L. Cooper ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 310 KB

Various methods are suggested for improving the spin densities obtained from unrestricted Hartree-Fock wavefunctions. One is purely empirical and is easy to apply; the others are non-empirical and, while rather more difficult to apply, nevertheless require relatively little computation.

A note on density matrix extrapolation a
A note on density matrix extrapolation and multiple solutions of the unrestricted Hartreeโ€“Fock equations
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## Abstract Unrestricted Hartreeโ€“Fock (UHF) SCFโ€“MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c