| Autor: |
Fales, B. Scott, Yinan Shu, Levine, Benjamin G., Hohenstein, Edward G. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2017, Vol. 147 Issue 9, p1-16, 16p, 3 Diagrams, 4 Charts, 4 Graphs |
| Abstrakt: |
A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units.We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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