ERROR BOUNDS FOR EXPECTATION VALUES OF ONE-ELECTRON MOLECULAR SYSTEMS

1970 ◽  
Vol 31 (C4) ◽  
pp. C4-123-C4-123
Author(s):  
N. W. BAZLEY
Keyword(s):  
Error Bounds ◽  
Expectation Values ◽  
Molecular Systems

Error Bounds for Expectation Values

1963 ◽  
Vol 35 (3) ◽  
pp. 712-715 ◽  
Author(s):  
Norman W. Bazley ◽  
David W. Fox
Keyword(s):  
Error Bounds ◽  
Expectation Values

Error Bounds to Expectation Values

1971 ◽  
Vol 55 (6) ◽  
pp. 2657-2660 ◽  
Author(s):  
Alexander Mazziotti
Keyword(s):  
Error Bounds ◽  
Expectation Values

Accuracy of mixed Gaussian lobe basis sets used for molecular calculations

1973 ◽  
Vol 26 (7) ◽  
pp. 1395 ◽  
Author(s):  
FR Burden ◽  
BT Hart
Keyword(s):  
Binding Energies ◽  
Basis Sets ◽  
Expectation Values ◽  
Gaussian Basis Sets ◽  
Molecular Systems ◽  
Double Zeta ◽  
Molecular Calculations

Mixed Gaussian basis sets of double zeta accuracy have been previously used to allow excellent approximations to the energy and one-electron properties for molecular systems to be calculated with a considerable economy in computational labour. Here we show that these mixed basis sets also allow the calculation of accurate ESCA binding energies using either the ?sudden? or ?adiabatic? approximations. The basis sets are not recommended for the calculation of molecular geometries. ��� We have also tested some smaller mixed basis sets and find quite large variations in the calculated one-electron expectation values compared with those calculated using double zeta accuracy mixed basis sets.

scholarly journals Error Bounds for Expectation Values

1966 ◽  
Vol 45 (5) ◽  
pp. 1847-1848 ◽  
Author(s):  
Philip Jennings ◽  
E. Bright Wilson
Keyword(s):  
Error Bounds ◽  
Expectation Values

scholarly journals Error Bounds for Expectation Values: Some Applications and Extensions

1967 ◽  
Vol 47 (6) ◽  
pp. 2130-2136 ◽  
Author(s):  
Philip Jennings ◽  
E. Bright Wilson
Keyword(s):  
Error Bounds ◽  
Expectation Values

Bounds to electronic expectation values for atomic and molecular systems

2010 ◽  
Vol 111 (14) ◽  
pp. 3588-3596 ◽  
Author(s):  
M. G. Marmorino ◽  
Kayleigh Cassella
Keyword(s):  
Expectation Values ◽  
Molecular Systems

A new classical method for dynamical calculation in molecular systems

1997 ◽  
Vol 90 (4) ◽  
pp. 599-609 ◽  
Author(s):  
NAĐA DOSLIC ◽  
S.DANKO BOSANAC
Keyword(s):  
Classical Method ◽  
Molecular Systems ◽  
Dynamical Calculation
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