qs_tddfpt2_forces.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_tddfpt2_forces

Functions/Subroutines
subroutine, public	qs_tddfpt2_forces::tddfpt_forces_main (qs_env, gs_mos, ex_env, kernel_env, sub_env, work_matrices)
	Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq. 49 in J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144) in ex_envcpmos and a few contributions to the gradient.