1#!/usr/bin/env python 2# 3# Author: Qiming Sun <osirpt.sun@gmail.com> 4# 5 6''' 7Slow solvent and fast slovent in TDDFT calculations. 8''' 9 10from pyscf import gto 11from pyscf import __all__ 12 13mol = gto.M( 14 atom = ''' 15H 0. 0. .917 16F 0. 0. 0. 17''', 18basis = '631g') 19 20# 21# Solvent does not respond to the change of electronic structure in vertical 22# excitation. The calculation can be started with an SCF with fully relaxed 23# solvent and followed by a regular TDDFT method 24# 25mf = mol.RHF().ddCOSMO().run() 26td = mf.TDA() 27td.kernel() 28 29 30# 31# Equilibrium solvation allows the solvent rapidly responds to the electronic 32# structure of excited states. The system should converge to equilibrium 33# between solvent and the excited state of the solute. 34# 35mf = mol.RHF().ddCOSMO().run() 36td = mf.TDA().ddCOSMO() 37td.with_solvent.equilibrium_solvation = True 38td.kernel() 39 40# 41# Switch off the fast solvent 42# 43td.with_solvent.equilibrium_solvation = False 44td.kernel() 45