Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics

2007 ◽  
Vol 9 (24) ◽  
pp. 3112 ◽  
Author(s):  
P?l Dahle ◽  
Trygve Helgaker ◽  
Dan Jonsson ◽  
Peter R. Taylor
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Gaussian Type ◽  
Type Orbital ◽  
Orbital Basis

Gaussian type orbital basis sets for the calculation of continuum properties in molecules: The photoionization cross section of H2

1993 ◽  
Vol 98 (11) ◽  
pp. 8742-8748 ◽  
Author(s):  
Ivo Cacelli ◽  
Roberto Moccia ◽  
Antonio Rizzo
Keyword(s):  
Cross Section ◽  
Photoionization Cross Section ◽  
Basis Sets ◽  
Gaussian Type ◽  
Type Orbital ◽  
Orbital Basis

scholarly journals Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

2017 ◽  
Vol 147 (24) ◽  
pp. 244108 ◽  
Author(s):  
Wuming Zhu ◽  
S. B. Trickey
Keyword(s):  
Magnetic Fields ◽  
Basis Sets ◽  
Strong Magnetic Fields ◽  
Gaussian Type ◽  
Type Orbital ◽  
Orbital Basis

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case

2007 ◽  
Vol 127 (15) ◽  
pp. 154102 ◽  
Author(s):  
Sergio Tosoni ◽  
Christian Tuma ◽  
Joachim Sauer ◽  
Bartolomeo Civalleri ◽  
Piero Ugliengo
Keyword(s):  
Plane Wave ◽  
Formic Acid ◽  
Basis Sets ◽  
Test Case ◽  
Gaussian Type ◽  
Type Orbital ◽  
Orbital Basis ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

scholarly journals Spin-State-Corrected Gaussian-Type Orbital Basis Sets

2010 ◽  
Vol 114 (26) ◽  
pp. 7191-7197 ◽  
Author(s):  
Marcel Swart ◽  
Mireia Güell ◽  
Josep M. Luis ◽  
Miquel Solà
Keyword(s):  
Spin State ◽  
Basis Sets ◽  
Gaussian Type ◽  
Type Orbital ◽  
Orbital Basis

Momentum space properties of various orbital basis sets used in quantum chemical calculations

1982 ◽  
Vol 21 (2) ◽  
pp. 419-429 ◽  
Author(s):  
Alfredo M. Simas ◽  
Art J. Thakkar ◽  
Vedene H. Smith
Keyword(s):  
Quantum Chemical Calculations ◽  
Momentum Space ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Orbital Basis

Use of overcomplete basis sets in quantum-chemical calculations

1986 ◽  
Vol 136 (3-4) ◽  
pp. 387-389 ◽  
Author(s):  
L.A. Gribov ◽  
B.K. Novosadov
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Basis Sets
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