Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets

1994 ◽  
Vol 88 (4) ◽  
pp. 273-283 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Ajit J. Thakkar
Keyword(s):  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock ◽  
Orbital Exponents

Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents

1995 ◽  
Vol 91 (1-2) ◽  
pp. 47-66 ◽  
Author(s):  
Toshikatsu Koga ◽  
Eri Shibata ◽  
Ajit J. Thakkar
Keyword(s):  
Wave Functions ◽  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock

Universal gaussian and Slater-type basis sets for atoms He to Ar based on an integral version of the Hartree-Fock equations

1987 ◽  
Vol 62 (1) ◽  
pp. 91-95 ◽  
Author(s):  
Herbert F.M. da Costa ◽  
Milan Trsic ◽  
J.R. Mohallem
Keyword(s):  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock ◽  
Integral Version

Momentum-Density Studies of Some Compounds with Triatomic Linear Anions

1993 ◽  
Vol 48 (1-2) ◽  
pp. 325-333
Author(s):  
R. O. Horenian ◽  
W. Weyrich
Keyword(s):  
Form Factors ◽  
Momentum Density ◽  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Interionic Interaction ◽  
Hartree Fock ◽  
Free Ions ◽  
Different Types ◽  
Powder Samples

Abstract High-purity powder samples of lithium and sodium azide (LiN3 , NaN3), cyanate (LiOCN, NaOCN) and hydrogen fluoride (LiFHF, NaFHF) were studied by means of 59.54 keV Compton spectroscopy. The measured isotropic Compton profiles were corrected for multiple scattering and transformed to spherically averaged reciprocal form factors Ba(s).The experimental results are compared with theoretical reciprocal form factors obtained from Hartree-Fock calculations with different types of basis sets (Gaussian-and Slater-type orbitals, with and without polarisation functions) both for the free ions and for several kinds of clusters. The importance of intraionic and interionic interaction for the description of chemical bonding in these compounds is pointed out and discussed.

Roothaan–Hartree–Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents

1995 ◽  
Vol 91 (1) ◽  
pp. 47
Author(s):  
Toshikatsu Koga ◽  
Eri Shibata ◽  
Ajit J. Thakkar
Keyword(s):  
Wave Functions ◽  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock

Basis sets for ab initio periodic Hartree?Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite

1996 ◽  
Vol 60 (4) ◽  
pp. 809-820 ◽  
Author(s):  
Roberto Nada ◽  
John B. Nicholas ◽  
Maureen I. McCarthy ◽  
Anthony C. Hess
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Hartree Fock

Optimized Slater-type basis sets for the elements 1-118

2003 ◽  
Vol 24 (9) ◽  
pp. 1142-1156 ◽  
Author(s):  
E. Van Lenthe ◽  
E. J. Baerends
Keyword(s):  
Basis Sets ◽  
Slater Type

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>

Sign in / Sign up

Export Citation Format

Share Document