Time‐Dependent Perturbation Theory of the Hartree—Fock Wavefunction of Atomic and Molecular Systems

1964 ◽  
Vol 41 (5) ◽  
pp. 1367-1369 ◽  
Author(s):  
Howard B. Levine ◽  
Howard S. Taylor
Keyword(s):  
Perturbation Theory ◽  
Time Dependent ◽  
Molecular Systems ◽  
Hartree Fock

DETERMINATION OF THE ELECTRONIC GROUND STATE OF MOLECULAR SYSTEMS WITH THE MULTI-CONFIGURATION TIME-DEPENDENT HARTREE–FOCK METHOD

2007 ◽  
Vol 06 (03) ◽  
pp. 563-574 ◽  
Author(s):  
M. NEST
Keyword(s):  
Ground State ◽  
Equations Of Motion ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Time Propagation ◽  
Core Excitations ◽  
Electronic Ground

In this paper, we present progress in the application of the explicitly time-dependent multi-configuration time-dependent Hartree–Fock (MCTDHF) method. The spin–orbitals and equations of motion are expressed in the basis of Gaussian Type Orbitals. MCTDHF is then applied to the calculation of the electronic ground state of various small molecules by imaginary time propagation. We were able to take between four and 12 active electrons into account. We discuss the suitability of a core guess as initial wave function, the possibility to obtain excited states, as well as the consequences of a neglect of core excitations.

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