qs_resp Module Reference

provides a resp fit for gas phase systems More...

Functions/Subroutines
subroutine, public	resp_fit (qs_env)
	performs resp fit and generates RESP charges

Detailed Description

provides a resp fit for gas phase systems

History

created Dorothea Golze [06.2012] (1) extension to periodic systems (2) re-structured the code

Author

Joost VandeVondele (02.2007)

Function/Subroutine Documentation

resp_fit()

subroutine, public qs_resp::resp_fit

(

type(qs_environment_type), pointer

qs_env

)

performs resp fit and generates RESP charges

Parameters

qs_env

the qs environment

Definition at line 131 of file qs_resp.F.

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