xtb_qresp Module Reference

Calculation of charge response in xTB (EEQ only) Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118. More...

Functions/Subroutines
subroutine, public	build_xtb_qresp (qs_env, qresp)
	...

Detailed Description

Calculation of charge response in xTB (EEQ only) Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118.

Author

JGH

Function/Subroutine Documentation

build_xtb_qresp()

subroutine, public xtb_qresp::build_xtb_qresp	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(inout)	qresp
	)

...

Parameters

qs_env	...
qresp	...

Definition at line 82 of file xtb_qresp.F.

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