scholarly journals Ab initio calculations with a nonspherical Gaussian basis set: Excited states of the hydrogen molecule

1998 ◽  
Vol 109 (22) ◽  
pp. 9694-9700 ◽  
Author(s):  
T. Detmer ◽  
P. Schmelcher ◽  
L. S. Cederbaum
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Hydrogen Molecule ◽  
Basis Set ◽  
Gaussian Basis Set

Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+

1975 ◽  
Vol 53 (22) ◽  
pp. 2512-2516 ◽  
Author(s):  
P. G. Mezey ◽  
I. G. Csizmadia ◽  
O. P. Strausz
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Optimization Procedure ◽  
Energy Functional ◽  
Basis Set ◽  
Negative Ion ◽  
Gaussian Basis Set ◽  
Orbital Exponents

A set of Gaussian p orbital exponents was obtained by optimizing a (9s5p) Gaussian basis set for an excited state of the beryllium atom and the ground state of the beryllium negative ion. In the optimization procedure the method of conjugate gradients was applied for the energy functional. The optimum (9s5p) basis set was tested on the BeH2 and BeH+ structures.

Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule

1975 ◽  
Vol 40 (1) ◽  
pp. 75-80 ◽  
Author(s):  
Paul G. Mezey ◽  
Min H. Lien ◽  
Keith Yates ◽  
Imre G. Csizmadia
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Bromine Atom ◽  
Basis Set ◽  
Gaussian Basis Set

Ab initio calculations on the ground and excited states of InI

2003 ◽  
Vol 101 (19) ◽  
pp. 2963-2968 ◽  
Author(s):  
WENLI ZOU ◽  
MEIRONG LIN ◽  
XINZHENG YANG ◽  
BAOZHENG ZHANG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States

Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations

1993 ◽  
Vol 206 (1-4) ◽  
pp. 253-259 ◽  
Author(s):  
Jesús San-Fabián ◽  
Joaquín Guilleme ◽  
Ernesto Díez ◽  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Basis Set ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton

scholarly journals Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

2019 ◽  
Author(s):  
Kridtin Chinsukserm ◽  
Wanutcha Lorpaiboon ◽  
Peerayar Teeraniramitr ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Geometric Optimization ◽  
Basis Set ◽  
Halogenated Compounds ◽  
Wolfram Mathematica

<p>This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from <i>ab initio</i> geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>

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