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- W2004269056 abstract "The semiempirical MNDOC-CI method with CI limited to 100–500 selected configurations is well suited for computing excited state properties. Approximating energy gradients and second derivatives of the energy by finite differences and second differences of CI energies respectively, geometry optimization by the DFP method is achieved and vibrational frequencies can be calculated. Typical results are shown which were obtained by applying the method to ground and excited states of formaldehyde and to sudden polarization and TICT processes." @default.
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- W2004269056 date "1989-12-01" @default.
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- W2004269056 title "Electronic structure and properties of molecules in excited states" @default.
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- W2004269056 doi "https://doi.org/10.1016/0166-1280(89)87010-1" @default.
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