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Matches in SemOpenAlex for { <https://semopenalex.org/work/W1976224637> ?p ?o ?g. }

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• W1976224637 abstract "The analytical calculation of molecular dipole-moment derivatives for MCSCF wave functions is described. The formalism is based on exponential unitary transformation of the wave function and symmetric orthonormalization of the molecular orbitals. The response equations are solved using an iterative, direct technique to allow for large configuration expansions. Translational and rotational symmetries of the dipole moment are used to minimize computational costs. Sample calculations involving several thousand configurations are presented for H2O and ONF." @default.
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• W1976224637 date "1986-06-01" @default.
• W1976224637 modified "2023-09-27" @default.
• W1976224637 title "Analytical calculation of MCSCF dipole‐moment derivatives" @default.
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• W1976224637 doi "https://doi.org/10.1063/1.450772" @default.
• W1976224637 hasPublicationYear "1986" @default.
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