From a38bf1bcb217330577b0391953c5a4561fc8303a Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Sat, 19 Oct 2024 23:20:37 +0200 Subject: [PATCH] fixed bug in cpx overlap --- src/utils/cgtos_one_e.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils/cgtos_one_e.irp.f b/src/utils/cgtos_one_e.irp.f index 1193e126..b0924d94 100644 --- a/src/utils/cgtos_one_e.irp.f +++ b/src/utils/cgtos_one_e.irp.f @@ -92,7 +92,7 @@ subroutine overlap_cgaussian_xyz(Ae_center, Be_center, alpha, beta, power_A, pow F_integral_tab(i) = Fc_integral(i, inv_sq_p) enddo - ab = alpha * beta * inv_sq_p + ab = alpha * beta * inv_sq_p * inv_sq_p arg = ab * (Ae_center(1) - Be_center(1)) & * (Ae_center(1) - Be_center(1))