Non-empirical LCAO-MO-SCF calculations with gaussian type functions on the electrocyclic transformation of cyclopropyl to allyl

1969 ◽  
Vol 13 (5) ◽  
pp. 365-380 ◽  
Author(s):  
D. T. Clark ◽  
D. R. Armstrong
Keyword(s):  
Gaussian Type ◽  
Scf Calculations ◽  
Lcao Mo

The effect of p, d, and f Gaussian polarization functions on the computed one-electron properties of AHn oxygen and sulfur hydrides

1978 ◽  
Vol 56 (4) ◽  
pp. 543-551 ◽  
Author(s):  
Raymond Poirier ◽  
Roy Kari
Keyword(s):  
Basis Sets ◽  
Gaussian Type ◽  
Field Gradients ◽  
Isoelectronic Series ◽  
Monotonic Convergence ◽  
Polarization Functions ◽  
Scf Calculations ◽  
Made In ◽  
Lcao Mo

A series of LCAO-MO-SCF calculations, using various basis sets of Gaussian-type functions, has been made in order to study the effects of p, d, and f polarization functions on calculated one-electron properties for a 10-electron isoelectronic series of oxygen hydrides and for an 18-electron series of sulfur hydrides. Conclusions from these results suggest that several one-electron properties have a predictable, although not monotonic convergence pattern. Except for calculated field gradients, f GPF's have only a small effect on the calculated values.

Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid

1970 ◽  
Vol 52 (4) ◽  
pp. 1784-1789 ◽  
Author(s):  
A. C. Hopkinson ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Scf Calculations ◽  
Lcao Mo
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