Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

1994 ◽  
Vol 100 (11) ◽  
pp. 8178-8185 ◽  
Author(s):  
Kenneth Ruud ◽  
Trygve Helgaker ◽  
Rika Kobayashi ◽  
Poul Jo/rgensen ◽  
Keld L. Bak ◽  
...  
Keyword(s):  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

1994 ◽  
Vol 100 (9) ◽  
pp. 6620-6627 ◽  
Author(s):  
Keld L. Bak ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Hans Jo/rgen Aa. Jensen
Keyword(s):  
Basis Set ◽  
Set Convergence ◽  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

A simple quality test for self-consistent-field atomic orbitals

1993 ◽  
Vol 71 (2) ◽  
pp. 175-179 ◽  
Author(s):  
N. Desmarais ◽  
G. Dancausse ◽  
S. Fliszár
Keyword(s):  
Basis Functions ◽  
Quality Test ◽  
Linear Combinations ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Consistent Field ◽  
Valence Region ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Finite Linear

A quality test is proposed for SCF atomic orbitals, [Formula: see text] approximated as finite linear combinations of suitable basis functions [Formula: see text] The key is in a function, readily derived from the Hartree–Fock equation [Formula: see text] which is identically zero for true Hartree–Fock spin orbitals and not so for approximate orbitals. In this way, our test measures how closely approximate orbital descriptions approach the true Hartree–Fock limit and thus provides a quality ordering of orbital bases with respect to one another and with respect to that limit, in a scale uniquely defined by the latter. Moreover, this analysis also holds for atomic subspaces of our choice, e.g., the valence region. Examples are offered for representative collections of Slater- and Gaussian-type orbital expansions.

Fully relativistic self-consistent field under a magnetic field

2015 ◽  
Vol 17 (22) ◽  
pp. 14280-14283 ◽  
Author(s):  
Ryan D. Reynolds ◽  
Toru Shiozaki
Keyword(s):  
Magnetic Field ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Four-component Dirac–Hartree–Fock method with gauge-including atomic orbitals.

Sign in / Sign up

Export Citation Format

Share Document