Multiconfigurational Self-Consistent Field Calculations of the Magnetically Induced Current Density Using Gauge-Including Atomic Orbitals

2013 ◽  
Vol 9 (5) ◽  
pp. 2189-2198 ◽  
Author(s):  
Shubhrodeep Pathak ◽  
Radovan Bast ◽  
Kenneth Ruud
1994 ◽  
Vol 100 (9) ◽  
pp. 6620-6627 ◽  
Author(s):  
Keld L. Bak ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Hans Jo/rgen Aa. Jensen

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

1993 ◽  
Vol 71 (2) ◽  
pp. 175-179 ◽  
Author(s):  
N. Desmarais ◽  
G. Dancausse ◽  
S. Fliszár

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.


2015 ◽  
Vol 17 (22) ◽  
pp. 14280-14283 ◽  
Author(s):  
Ryan D. Reynolds ◽  
Toru Shiozaki

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


Sign in / Sign up

Export Citation Format

Share Document