Variable metric optimization of molecular geometry in electronically excited states |
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Authors: | Jaroslav Leška Pavol Zahradník Darina Ondrejičková |
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Affiliation: | (1) Institute of Organic Chemistry, Comenius University, Bratislava, Czechoslovakia;(2) Chemistry Institute, Comenius University, Bratislava, Czechoslovakia |
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Abstract: | The variable metric (VM) method is used to optimize molecular geometry in electronically excited states. A general expression for the first derivative of energy in the particular excited state is derived, considering configuration interaction of all singly excited configurations. A special expression for the excited states energy derivative is given for calculations with semiempirical methods of CNDO type. The geometry optimizations of a set of molecules in various excited states have been carried out by the CNDO/2 method. The results of computations have been discussed and compared with the available experimental data. A good agreement of the calculated geometries with the experimental ones has been shown in the first excited states and a relatively good agreement in the higher states, with some exceptions. Some special features of the proposed method are discussed. |
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Keywords: | Variable metric optimization |
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