Determination of the active space in molecular dynamics by a time-dependent wave operator method
The time-dependent wave operator formalism is used to describe the quantum dynamics of molecular systems. It is shown that the wave function, if correctly normalized at each moment of time, is the solution of an “instantaneous eigenvalue equation.” This result is verified in the case of an harmonic...
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| Veröffentlicht in: | The Journal of chemical physics 1997-10, Vol.107 (16), p.6290-6298 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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