Abstract
A method for calculating the second correction to the energy of many-electron systems with a closed shell in an external magnetic field, which is a combination of the method of superposing singly excited configurations and the method of varying the vector potential has been proposed. The method is based on the simultaneous variation of the vector potential and the coefficients determining the contributions of different singly excited configurations to the correction wave function. Such an approach makes it possible to reduce the errors of the method of superposing singly excited configurations associated with the use of a restricted basis in the construction of the correction function and to eliminate the difficulties in the method of varying the vector potential associated with the need to include singular terms in the test gradient-transformation function for the vector potential.
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Translated from Teoreticheskaya i Éskperimental'naya Khimiya, Vol. 22, No. 3, pp. 337–341, May–June, 1986.
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Sharibdzhanov, R.I., Rebane, T.K. Variation of the vector potential in the method of superposing singly excited configurations. Theor Exp Chem 22, 320–325 (1986). https://doi.org/10.1007/BF00521159
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DOI: https://doi.org/10.1007/BF00521159