Derivative Hartree Fock

DHF (Dirac -Hartree-Fock) relativistic ah initio method DHF (derivative Hartree-Fock) a means for calculating nonlinear optical properties... [Pg.362]

A. Analytical Differentiation and Derivative Hartree-Fock Theory... [Pg.37]

The earlier derivative Hartree-Fock theory of Dykstra and Jasien is an equivalent procedure to the THDF approach described above for the static-field-only case. An alternate MO-based procedure developed by Sekino and... [Pg.262]

C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett., 109,388 (1984). Derivative Hartree-Fock Theory to All Orders. [Pg.276]

S.-Y. Liu and C. E. Dykstra, ]. Phys. Chem., 91, 1749 (1987). Multipole Polarizabilities and Hyperpolarizabilities of AH and AjHn Molecules from Derivative Hartree-Fock Theory. [Pg.116]

C.E. Dykstra, S.-Y. Liu, D.J. Malik, The hydrogen bonding influence on polarizability and hyperpolarizability. A derivative hartree-fock study of the electrical proptaties of hydrogen fluoride and the hydrogen fluoride dimer. J. Mol. StracL THEOCHEM 135(1), 357-368... [Pg.97]

In the case of time-dependent (nonstationary) magnetic fields, one cannot derive Hartree-Fock equations by varying the expectation value of the total Hamiltonian (the total energy is no longer constant) but one must vary the more complicated functional >... [Pg.368]

Big Chemical Encyclopedia