sto_ng Module Reference

Functions/Subroutines
subroutine, public	get_sto_ng (zeta, n, nq, lq, alpha, coef)
	return STO-NG parameters; INPUT: zeta (Slater exponent) n (Expansion length) nq (principle quantum number) lq (angular quantum number) OUTPUT: alpha (n Gaussian exponents) coef (n corresponding expansion coefficients)

Detailed Description

History

06.2004 created

Author

jgh

Function/Subroutine Documentation

get_sto_ng()

subroutine, public sto_ng::get_sto_ng	(	real(kind=dp), intent(in)	zeta,
		integer, intent(in)	n,
		integer, intent(in)	nq,
		integer, intent(in)	lq,
		real(kind=dp), dimension(:), intent(out)	alpha,
		real(kind=dp), dimension(:), intent(out)	coef
	)

return STO-NG parameters; INPUT: zeta (Slater exponent) n (Expansion length) nq (principle quantum number) lq (angular quantum number) OUTPUT: alpha (n Gaussian exponents) coef (n corresponding expansion coefficients)

Error of expansion: Int ( |Phi - Chi|^2 )

History

06.2004 created using parameters from : RF Stewart JCP 52 p431 1970 01.2008 added newly generated parameters for 6s - 7i 08.2018 added newly generated parameters for 8s - 9l

Author

jgh

...

Parameters

zeta	...
n	...
nq	...
lq	...
alpha	...
coef	...

Definition at line 53 of file sto_ng.F.

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