scholarly journals Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods

2020 ◽  
Vol 121 (3) ◽  
Author(s):  
Benjamin Helmich‐Paris
Keyword(s):  
Absorption Spectra ◽  
Linear Response ◽  
X Ray ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
X Ray Absorption

scholarly journals Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Two Component ◽  
Self Consistent ◽  
Self Consistent Field

A priori complete active space self consistent field localized orbitals: an application on linear polyenes

2006 ◽  
Vol 104 (5-7) ◽  
pp. 691-700 ◽  
Author(s):  
Celestino Angeli ◽  
Manuel Sparta† ◽  
Renzo Cimiraglia
Keyword(s):  
A Priori ◽  
Localized Orbitals ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Linear Polyenes

The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations

1990 ◽  
Vol 147 (2-3) ◽  
pp. 293-307 ◽  
Author(s):  
A. Clotet ◽  
J.P. Daudey ◽  
J.P. Malrieu ◽  
J. Rubio ◽  
F. Spiegelmann
Keyword(s):  
Dynamical Correlation ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Complete active space self‐consistent field and density functional study of FNO

1994 ◽  
Vol 100 (1) ◽  
pp. 459-463 ◽  
Author(s):  
Theodore S. Dibble ◽  
Joseph S. Francisco ◽  
Robert J. Deeth ◽  
Michael R. Hand ◽  
Ian H. Williams
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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