diff --git a/pyqint/cgf.py b/pyqint/cgf.py index 8d002d4..e8fbcc1 100644 --- a/pyqint/cgf.py +++ b/pyqint/cgf.py @@ -51,10 +51,12 @@ def add_gto(self, c, alpha, l, m, n): def add_spherical_gto(self, c, alpha, l, m): """ - Add Spherical Gaussian Type Orbital to Contracted Gaussian Function + Add Spherical Gaussian Type Orbital to Contracted Gaussian Function. + l and m are the coefficients of the requested spherical harmonic function. + l must be <= 6 and -l <= m <= l. """ for gto in sh.spherical_harmonics[l][m]: - self.add_gto(gto[0], alpha, gto[1][0], gto[1][1], gto[1][2]) + self.add_gto(gto[0] * c, alpha, gto[1][0], gto[1][1], gto[1][2]) def get_amp_f(self, x, y, z): """