In this work, we present the derivation and implementation of analytical first and second derivatives for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM-described nuclear coordinates and electric perturbations are derived and implemented, and some preliminary application is shown. Analytical second derivatives with respect to nuclear and electric perturbations are then derived, and some numerical test is presented both for a solvated system and for a cromophore embedded in a biological matrix.
In this work, we present the derivation and implementation of analytical first and second derivatives:for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM described nuclear coordinates and electric perturbations are derived and implemented, and some preliminary application is shown. Analytical second derivatives with respect to nuclear and electric perturbations are then derived, and some numerical test is presented both for a solvated system and for a cromophore embedded in a biological matrix.
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
CAPPELLI, Chiara;DE MITRI, NICOLA;BARONE, Vincenzo
2012
Abstract
In this work, we present the derivation and implementation of analytical first and second derivatives:for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM described nuclear coordinates and electric perturbations are derived and implemented, and some preliminary application is shown. Analytical second derivatives with respect to nuclear and electric perturbations are then derived, and some numerical test is presented both for a solvated system and for a cromophore embedded in a biological matrix.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
