Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets: Theory, Implementation and Applications

1994 ◽  
pp. 17-58 ◽  
Author(s):  
Kenneth G. Dyall
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Sets Theory

scholarly journals Role of Exchange and Correlation in High-Harmonic Generation Spectra of H2, N2 and CO2: Real-Time Time-Dependent Electronic-Structure Approaches

2020 ◽  
Author(s):  
Emanuele Coccia ◽  
Eleonora Luppi ◽  
Carlo Federico Pauletti
Keyword(s):  
Real Time ◽  
Harmonic Generation ◽  
Density Functional ◽  
High Harmonic ◽  
High Harmonic Generation ◽  
Time Dependent ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Exchange And Correlation

<p>This study arises from the attempt to answer the following question: how different descriptions of electronic exchange and correlation affect the high-harmonic generation (HHG) spectroscopy of H2, N2 and CO2 molecules? We compare HHG spectra for H2, N2 and CO2 with different ab initio electronic structures methods: real-time time-dependent configuration interaction (RT-TDCIS) and real-time time-dependent density functional theory (RT-TDDFT) using truncated basis sets composed of correlated wave functions expanded on Gaussian basis sets. In the framework of RT-TDDFT, we employ PBE and LC-ωPBE functionals. We study HHG spectroscopy by disentangling the effect of electronic exchange and correlation. We first analyse the electronic exchange alone and in the case of RT-TDDFT with LC-ωPBE, we use ω = 0.3 and ω = 0.4 to tune the percentage of long-range Hartree-Fock exchange and of short-range exchange PBE. Then, we added the correlation as described by PBE functional. All the methods give very similar HHG spectra and they seem not to be particularly sensitive to the different description of exchange and correlation or to the correct asymptotic behaviour of the Coulomb potential. Despite this general trend, some differences are found in the region connecting the cutoff and the background. Here, the harmonics can be resolved with different accuracy depending on the theoretical schemes used. We believe that the investigation of the molecular continuum and its coupling with strong fields merits further theoretical investigations in the next future. </p>

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

Gaussian basis sets for CO2 molecule generated with the molecular improved generator coordinate Hartree?Fock method

2005 ◽  
Vol 113 (2) ◽  
pp. 69-72 ◽  
Author(s):  
M. T. Barreto ◽  
E. P. Muniz ◽  
F. E. Jorge ◽  
A. G. Cunha
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate

Improvement of the long-range behavior of Gaussian basis sets using asymptotic constraints

1992 ◽  
Vol 70 (2) ◽  
pp. 362-365 ◽  
Author(s):  
Toshikatsu Koga ◽  
Ajit J. Thakkar
Keyword(s):  
Long Range ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Atomic Orbitals ◽  
Hartree Fock

It is suggested that atomic orbitals with improved long-range behavior can be obtained by using energy-optimized Gaussian basis sets to which Gaussians have been added to satisfy a subset of some recently derived constraints that must be satisfied by the exact Hartree–Fock orbitals. This procedure is demonstrated by illustrative calculations for helium. This method is found to be superior to the adhoc method of adding diffuse Gaussians in an even-tempered fashion. Keywords: Gaussian basis sets, long-range behavior, asymptotic constraints.

Optimization of Gaussian basis sets for Dirac–Hartree–Fock calculations

1996 ◽  
Vol 94 (1) ◽  
pp. 39 ◽  
Author(s):  
Kenneth G. Dyall ◽  
Knut Fægri Jr.
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock

Gaussian basis sets which yield accurate Hartree—Fock electric moments and polarizabilities

1982 ◽  
Vol 89 (1-2) ◽  
pp. 185-201 ◽  
Author(s):  
Jeanne G.C.M. Van Duijneveldt-Van De Rijdt ◽  
Frans B. Van Duijneveldt
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock
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