grpp_diff_gaussian.h File Reference

#include "libgrpp_types.h"

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Functions
void	libgrpp_differentiate_shell (libgrpp_shell_t *shell, libgrpp_shell_t **shell_minus, libgrpp_shell_t **shell_plus)

Function Documentation

libgrpp_differentiate_shell()

void libgrpp_differentiate_shell	(	libgrpp_shell_t *	shell,
		libgrpp_shell_t **	shell_minus,
		libgrpp_shell_t **	shell_plus
	)

Performs differentiation of a contracted Gaussian.

Note that the "2 alpha" factors are absorbed into coefficients, while the 'n' factor is not. The latter must be accounted for explicitly at the stage of gradient construction. For more details, see: T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons Ltd, 2000. Chapter 9.2.2, "Recurrence relations for Cartesian Gaussians"

Definition at line 42 of file grpp_diff_gaussian.c.

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