bsse Module Reference

Module to perform a counterpoise correction (BSSE) More...

Functions/Subroutines
subroutine, public	do_bsse_calculation (force_env, globenv)
	Perform an COUNTERPOISE CORRECTION (BSSE) For a 2-body system the correction scheme can be represented as: More...

Detailed Description

Module to perform a counterpoise correction (BSSE)

History

6.2005 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

do_bsse_calculation()

subroutine, public bsse::do_bsse_calculation	(	type(force_env_type), pointer	force_env,
		type(global_environment_type), pointer	globenv
	)

Perform an COUNTERPOISE CORRECTION (BSSE) For a 2-body system the correction scheme can be represented as:

E_{AB}^{2} = E_{AB}(AB) - E_A(AB) - E_B(AB) [BSSE-corrected interaction energy] E_{AB}^{2,uncorr} = E_{AB}(AB) - E_A(A) - E_B(B) E_{AB}^{CP} = E_{AB}(AB) + [ E_A(A) - E_A(AB) ] + [ E_B(B) - E_B(AB) ] [CP-corrected total energy of AB]

Parameters

force_env	...
globenv	...

History

06.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 79 of file bsse.F.

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