Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1966 ◽  
Vol 6 (3) ◽  
pp. 191-216 ◽  
Author(s):  
I. G. Csizmadia ◽  
M. C. Harrison ◽  
J. W. Moskowitz ◽  
B. T. Sutcliffe
Keyword(s):  
Organic Molecules ◽  
Gaussian Type ◽  
Ci Calculations ◽  
Lcao Mo

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1966 ◽  
Vol 6 (3) ◽  
pp. 217-239 ◽  
Author(s):  
I. G. Csizmadia ◽  
M. C. Harrison ◽  
B. T. Sutcliffe
Keyword(s):  
Organic Molecules ◽  
Gaussian Type ◽  
Ci Calculations ◽  
Lcao Mo

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with gaussian type functions

1967 ◽  
Vol 8 (4) ◽  
pp. 281-284 ◽  
Author(s):  
S. S. Seung ◽  
M. C. Harrison ◽  
I. G. Csizmadia
Keyword(s):  
Organic Molecules ◽  
Gaussian Type ◽  
Ci Calculations ◽  
Lcao Mo

scholarly journals Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions

1967 ◽  
Vol 7 (2) ◽  
pp. 156-156 ◽  
Author(s):  
I. G. Csizmadia ◽  
M. C. Harrison ◽  
J. W. Moskowitz ◽  
B. T. Sutcliffe
Keyword(s):  
Organic Molecules ◽  
Ci Calculations ◽  
Lcao Mo

LCAO MO Investigations on Lignin Model Compounds VI. CNDO/CI Calculations of Electronic Spectra of Cinnamaldehyde Structures

1978 ◽  
Vol 33 (1) ◽  
pp. 59-65 ◽  
Author(s):  
Milan Remko ◽  
Jan Polčin
Keyword(s):  
Electronic Absorption ◽  
Electronic Spectra ◽  
Electronic Absorption Spectra ◽  
Model Compounds ◽  
Lignin Model Compounds ◽  
Transition Energies ◽  
Lignin Model ◽  
Ci Calculations ◽  
Good Agreement ◽  
Lcao Mo

The electronic absorption spectra of cinnamaldehyde, o-, m-, p-hydroxycinnamaldehyde and 3-methoxy-4-hydroxy cinnamaldehyde were theoretically and experimentally studied, by means of the semiempirical CNDO/CI method. The calculated and observed transition energies were in good agreement.

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.

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