RHF CI INDO Spin density calculation

1979 ◽  
Vol 51 (2) ◽  
pp. 173-174
Author(s):  
J. Tiňo ◽  
V. Klimo
Keyword(s):  
Spin Density ◽  
Density Calculation ◽  
Spin Density Calculation

Roothaan INDO CI spin density calculation

1976 ◽  
Vol 37 (2) ◽  
pp. 311-314 ◽  
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Spin Density ◽  
Density Calculation ◽  
Spin Density Calculation

SPIN DENSITY OF SPIN-FREE VALENCE BOND WAVE FUNCTIONS AND ITS IMPLEMENTATION IN VB2000

2008 ◽  
Vol 07 (04) ◽  
pp. 853-867 ◽  
Author(s):  
JIABO LI ◽  
BRIAN J. DUKE ◽  
THOMAS M. KLAPÖTKE ◽  
ROY MCWEENY
Keyword(s):  
Spin Density ◽  
Valence Bond ◽  
Wave Functions ◽  
Free Valence ◽  
Group Function ◽  
Allyl Radical ◽  
The 1960S ◽  
Spin Density Calculation ◽  
New Formulation ◽  
Spin Densities

The expressions for computing the spin density of spin-free valence bond wave functions are derived based on the bonded tableaux approach. The new expressions, although similar to the original forms given by Cooper and McWeeny in the 1960s, are simpler and thus easier for coding. The new formulation was implemented in VB2000, an ab initio valence bond program based on algebrant algorithm and group function theory. The spin density calculation for multi-group VB wave functions is also briefly discussed. As examples of applications, the spin densities of allyl radical and diazide anion [Formula: see text] were computed at different VB levels.

Galvanomagnetic properties in the spin-density-wave phase of (TMTSF)2PF6

1999 ◽  
Vol 09 (PR10) ◽  
pp. Pr10-247-Pr10-249 ◽  
Author(s):  
B. Korin-Hamzic ◽  
M. Basletić ◽  
N. Francetić ◽  
A. Hamzić ◽  
K. Bechgaard
Keyword(s):  
Spin Density ◽  
Density Wave ◽  
Spin Density Wave ◽  
Wave Phase ◽  
Galvanomagnetic Properties

Unconventional spin density waves in quasi-one dimensional systems

1999 ◽  
Vol 09 (PR10) ◽  
pp. Pr10-239-Pr10-241
Author(s):  
B. Dóra ◽  
A. Virosztek
Keyword(s):  
Spin Density ◽  
Density Waves ◽  
Spin Density Waves ◽  
One Dimensional

Non-linear spin-density excitations in 1-D organic polymers

1983 ◽  
Vol 44 (8) ◽  
pp. 953-955 ◽  
Author(s):  
C. Aslangul ◽  
D. Saint-James
Keyword(s):  
Spin Density ◽  
Organic Polymers ◽  
Non Linear
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