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

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

A GTO basis set calculation of properties of the continuum. Photoionization and resonances of He

1992 ◽  
Vol 70 (2) ◽  
pp. 513-519 ◽  
Author(s):  
Roberto Moccia ◽  
Pietro Spizzo
Keyword(s):  
Cross Section ◽  
Cross Sections ◽  
Photoionization Cross Section ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Continuum States ◽  
K Matrix ◽  
The Continuum ◽  
Autoionizing States

By using the K-matrix technique for the continuum states that was previously employed with particularly diffuse L2 basis sets, it is shown that GTO bases are also capable of yielding accurate values for the properties belonging to the electronic continuum. The method has been tested for helium and proved of satisfactory accuracy also for the analysis of the autoionizing states. The results include the phase shifts of the continuum states of the 1Seand 1P° manifolds, the properties of the lowest resonances of these symmetries, the ground state photoionization cross section, and the S contribution to the 1s2p1P° photoionization cross section. The results obtained suggest that the proposed technique should be useful for computing molecular differential photoionization cross sections by exploiting the widely used codes that employ GTO bases. Keywords: photoionization, Gaussian basis sets, helium, autoionizing states.

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