Atomic orbital basis set optimization for ab initio calculations of molecules with hydrogen atoms in strong magnetic fields

1994 ◽  
Vol 100 (4) ◽  
pp. 2878-2887 ◽  
Author(s):  
U. Kappes ◽  
P. Schmelcher
Keyword(s):  
Magnetic Fields ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Atomic Orbital ◽  
Set Optimization ◽  
Basis Set ◽  
Hydrogen Atoms ◽  
Strong Magnetic Fields ◽  
Orbital Basis ◽  
Basis Set Optimization

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

2008 ◽  
Vol 129 (15) ◽  
pp. 154114 ◽  
Author(s):  
Erik I. Tellgren ◽  
Alessandro Soncini ◽  
Trygve Helgaker
Keyword(s):  
Magnetic Fields ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Strong Magnetic Fields

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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