The role of Hartree-Fock instability in calculations on electron transitions and polarizability for simple molecules |
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| Authors: | M M Mestechkin A L Vul'fov |
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| Institution: | (1) Institute of Physical Organic Chemistry and Coal Chemistry, Academy of Sciences of the Ukrainian SSR, Donetsk |
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| Abstract: | The stability problem is discussed for the Hartree-Fock solutions for simple molecules; the nonempirical GAUSSIAN-76 program has been supplemented with modules that enable one to monitor the course of the self-consistent calculation by means of stability matrices. The process is illustrated by a calculation on the nitrogen molecule.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 1, pp. 94–97, January–February, 1985. |
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