CASCI Reference Wave Functions for Multireference Perturbation Theory Built from Hartree−Fock or Kohn−Sham Orbitals

2007 ◽  
Vol 3 (4) ◽  
pp. 1306-1311 ◽  
Author(s):  
David Robinson ◽  
Joseph J. W. McDouall
Keyword(s):  
Perturbation Theory ◽  
Wave Functions ◽  
Reference Wave ◽  
Multireference Perturbation Theory ◽  
Hartree Fock

Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions

1997 ◽  
Vol 107 (24) ◽  
pp. 10626-10632 ◽  
Author(s):  
T. Daniel Crawford ◽  
John F. Stanton ◽  
Wesley D. Allen ◽  
Henry F. Schaefer
Keyword(s):  
Wave Functions ◽  
Reference Wave ◽  
Hartree Fock ◽  
Orbital Instability ◽  
Highly Correlated

Static Dipole Polarizabilities of C, N, O and F: The Importance of Spin Projection

1990 ◽  
Vol 193 ◽  
Author(s):  
C. Sosa ◽  
K. F. Ferris
Keyword(s):  
Perturbation Theory ◽  
Finite Field ◽  
Ground State ◽  
Wave Functions ◽  
Spin Projection ◽  
Dipole Polarizability ◽  
Many Body ◽  
Hartree Fock ◽  
Many Body Perturbation Theory ◽  
Dipole Polarizabilities

ABSTRACTThe static dipole polarizability for the ground state of C(3Π ), N(4∑+), O(3Π ) and F(2∑+ ) have been calculated using ab initio molecular orbital techniques. The polarizabilities are obtained from unrestricted Hartree-Fock and Many-Body Perturbation Theory wave functions with and without spin projection, which are computed by finite-field differentiation. The effect of spin contamination is shown to be important on the calculation of static dipole polarizabilities for the ground state of C, N, O and F.

Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

2010 ◽  
Vol 114 (47) ◽  
pp. 12363-12368 ◽  
Author(s):  
Tetsuya Sakata ◽  
Yukio Kawashima ◽  
Haruyuki Nakano
Keyword(s):  
Perturbation Theory ◽  
Excited States ◽  
Multireference Perturbation Theory
Sign in / Sign up

Export Citation Format

Share Document