Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions
نویسندگان
چکیده
منابع مشابه
On the Use of Symmetry-Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. I. The Construction of the Symmetrized Orbitals
A computational procedure for generating space-symmetry-adapted Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation,...
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We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the center of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction. The first step in any quantum–mechanical treatment of atomic and molecular systems is the sepa...
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Medium sized basis sets of Gaussian Lobe functions for use in SCF-MO calculations are presented. With these, computations are performed on the hydrides of the atoms Li —F. Partly, mixed bases are applied in which the one-electron integrals are calculated with respect to a more extensive basis than the two-electron integrals. The energy shifts caused by shortening of the bases are separated into...
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New evidence bearing upon the anomalous properties of xenon hexafluoride has been obtained via the ab initio molecular orbital approach applied successfully to the diand tetrafluorides in paper 1. Structures of both XeFt and XeF6 are governed by a stereochemically active lone pair. In the case of the square-pyramidal cation the F .. -Xe-Feq angle calculated for the bare ion is within 2° of the ...
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The (ab initio) effective potential method developed previously has been applied to several molecules in order to establish a basis set and effective potential for iodine and to examine aspects of the potential surfaces of hypervalent compounds of iodine. Implied lone-pair stereochemical activity is found to agree well with experiment. Results for the structures and force constants closely rese...
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ژورنال
عنوان ژورنال: Theoretica Chimica Acta
سال: 1967
ISSN: 0040-5744,1432-2234
DOI: 10.1007/bf01151918