Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems

2009 ◽  
Vol 130 (14) ◽  
pp. 144116 ◽  
Author(s):  
Yu Adam Zhang ◽  
Yan Alexander Wang
Keyword(s):  
Total Energy ◽  
Molecular Systems ◽  
Energy Evaluation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Self-consistent field methods applied to large molecular systems

2006 ◽  
pp. 1297-1297
Author(s):  
Trygve Helgaker ◽  
Filip Pawlowski ◽  
Simen Reine ◽  
Stinne H_st ◽  
Branislav Jansik ◽  
...  
Keyword(s):  
Field Methods ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Theoretical and Experimental Investigations of Vanadium (III) Oxychloride

2003 ◽  
Vol 2003 (9) ◽  
pp. 554-555 ◽  
Author(s):  
Abdul W. Allaf
Keyword(s):  
Total Energy ◽  
Infrared Spectra ◽  
Experimental Investigations ◽  
Molecular Orbital Calculations ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
On Line ◽  
Line Process ◽  
First Time

An attempt has been made to produce vanadium (III) oxychloride, (OVCl) by an on-line process for the first time using vanadium oxytrichloride, VOCl3 as a precursor passed over heated silver wool at about 930°C. The vapour products have been characterised by their infrared spectra; values for ν3 of 1010 cm−1 (O=V stretch) and for ν2 of 420 cm−1 (V-Cl stretch) were obtained. Ab initio self-consistent-field molecular orbital calculations were performed to determine the geometry, total energy and the vibrational frequencies of OVCl.

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