Extended Basis Set

2016 ◽  
Author(s):  
Vladimir I. Minkin
Keyword(s):  
Basis Set ◽  
Extended Basis

Net charges and valence AO's in the methylamines; the hydrogen basis set and the properties of nitrogen

1985 ◽  
Vol 63 (7) ◽  
pp. 1487-1491 ◽  
Author(s):  
Giuseppe Del Re ◽  
Sándor Fliszár ◽  
Michel Comeau ◽  
Claude Mijoule
Keyword(s):  
Basis Set ◽  
Basis Sets ◽  
Methyl Groups ◽  
Extended Form ◽  
Amine Nitrogen ◽  
Methyl Group ◽  
Net Charges ◽  
Extended Basis

Net charges and valence AO's for ammonia, methylamine, dimethylamine, and trimethylamine were calculated using extended basis sets. Superposition effects, evaluated by replacing Pople's standard 6-31G* basis by an extended form in which the basis of the ammonia H atoms and of the methyl groups of trimethylamine are retained in the treatment of each molecule, indicate that the quality of the treatment of amine nitrogen atoms is strongly dependent on the number of methyl groups. A new, augmented basis is proposed for the hydrogens, which appears to be reasonably well balanced: comparison with familiar (e.g., 6-31G*) calculations illustrates in what manner the treatment of nitrogen is worsened when even just one methyl group is replaced by hydrogen unless the impoverishment of the basis is suitably taken care of.

Determination of the anharmonic potential constants for the ammonia molecule using an extended basis set of one-center wavefunctions

1975 ◽  
Vol 10 (1) ◽  
pp. 67-70
Author(s):  
L. V. Belyavskaya ◽  
G. O. Yarkovoi ◽  
V. E. Sorochinskaya ◽  
A. A. Stempkovskaya ◽  
V. P. Morozov
Keyword(s):  
Basis Set ◽  
Ammonia Molecule ◽  
Anharmonic Potential ◽  
Extended Basis

Heats of formation for third-period hydrides: test of an extended basis set

1987 ◽  
Vol 91 (9) ◽  
pp. 2353-2354 ◽  
Author(s):  
Mark S. Gordon ◽  
John. Heitzinger
Keyword(s):  
Basis Set ◽  
Heats Of Formation ◽  
Extended Basis

scholarly journals A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

2014 ◽  
Vol 118 (29) ◽  
pp. 5520-5528 ◽  
Author(s):  
Sriram Goverapet Srinivasan ◽  
Nir Goldman ◽  
Isaac Tamblyn ◽  
Sebastien Hamel ◽  
Michael Gaus
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Basis Set ◽  
Tight Binding Model ◽  
Binding Model ◽  
Thermodynamic Conditions ◽  
Three Body ◽  
Extended Basis

Diatomics-in-molecules potential energy surfaces of (HeH2)+: An extended basis set calculation

1983 ◽  
Vol 76 (2) ◽  
pp. 259-269 ◽  
Author(s):  
F. Schneider ◽  
L. Zülicke ◽  
R. Polák ◽  
J. Vojtík
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Set ◽  
Energy Surfaces ◽  
Extended Basis

Calculation of Magnetic Shielding and Susceptibility of H2O and FOH with Gauge Invariant Gaussian Basis Set

1976 ◽  
Vol 31 (12) ◽  
pp. 1727-1728 ◽  
Author(s):  
Matjaz Žaucer ◽  
Danilo Pumpernik ◽  
Milan Hladnik ◽  
Andrej Ažman
Keyword(s):  
Basis Set ◽  
Magnetic Shielding ◽  
Gauge Invariant ◽  
Finite Perturbation ◽  
Gaussian Basis Set ◽  
Experimental Values ◽  
Extended Basis

AbstractSusceptibility and magnetic shieldings of all nuclei are calculated for water and hypofluorous acid. A finite perturbation SCF method with gauge invariant gaussian basis set is used. Results calculated with a slightly extended basis set agree well with experimental values.

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