"Journal of Chemical Physics" . . . "8"^^ . . "Zoba\u010D, Vladim\u00EDr" . . "000317814900009" . . "[CD06EF8A39D1]" . "I, P(GAP204/10/0952), P(ME09048)" . "RIV/68378271:_____/13:00393066!RIV14-MSM-68378271" . "RIV/68378271:_____/13:00393066" . . . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Abad, E." . "Calculation of non-adiabatic coupling vectors in a local-orbital basis set"@en . "In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules"@en . "Lewis, J. P." . . . . "10.1063/1.4801511" . . "Ortega, J." . "Calculation of non-adiabatic coupling vectors in a local-orbital basis set" . "non adiabatic couplings; molecular dynamics; DFT"@en . "6"^^ . . "Calculation of non-adiabatic coupling vectors in a local-orbital basis set"@en . "64116" . "Calculation of non-adiabatic coupling vectors in a local-orbital basis set" . "In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules" . "Jel\u00EDnek, Pavel" . "3"^^ . . . . . "15" . "Hapala, Prokop" . . . "138" . "0021-9606" .