Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

2002 ◽  
Vol 116 (1) ◽  
pp. 42 ◽  
Author(s):  
Thorsten Klüner ◽  
Niranjan Govind ◽  
Yan Alexander Wang ◽  
Emily A. Carter
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Complete Active Space ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Configuration Interaction Calculations

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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