diff --git a/Moller-Plesset/MP2_Hessian.py b/Moller-Plesset/MP2_Hessian.py index 607a1748..5163fe9f 100644 --- a/Moller-Plesset/MP2_Hessian.py +++ b/Moller-Plesset/MP2_Hessian.py @@ -81,7 +81,7 @@ } # Define custom basis set to match STO-3G from CFOUR -def basisspec_psi4_yo__anonymous203a4092(mol, role): +def define_custom_basis(mol, role): basstrings = {} mol.set_basis_all_atoms("sto-3g", role=role) basstrings['sto-3g'] = """ @@ -115,8 +115,8 @@ def basisspec_psi4_yo__anonymous203a4092(mol, role): **** """ return basstrings -qcdb.libmintsbasisset.basishorde['ANONYMOUS203A4092'] = basisspec_psi4_yo__anonymous203a4092 -core.set_global_option("BASIS", "anonymous203a4092") +qcdb.libmintsbasisset.basishorde['STO-3G_CFOUR'] = define_custom_basis +core.set_global_option("BASIS", "STO-3G_CFOUR") psi4.set_options(options) @@ -761,7 +761,7 @@ def basisspec_psi4_yo__anonymous203a4092(mol, role): Mat.name = " TOTAL HESSIAN" Mat.print_out() -H_psi4 = psi4.core.Matrix.from_list([ +H_cfour = psi4.core.Matrix.from_list([ [-3.6130997071, 0.0000000000, -0.0000000000, 1.8065498535, -0.0000000000, -0.0000000000, 1.8065498535, 0.0000000000, 0.0000000000], [ 0.0000000000, 8.4484978101, 0.0000000000, -0.0000000000, -4.2242489050, -4.7117763859, 0.0000000000, -4.2242489050, 4.7117763859], [-0.0000000000, 0.0000000000, 3.7558758529, -0.0000000000, -4.3809411905, -1.8779379264, 0.0000000000, 4.3809411905, -1.8779379264], @@ -773,4 +773,4 @@ def basisspec_psi4_yo__anonymous203a4092(mol, role): [ 0.0000000000, 4.7117763860, -1.8779379264, 0.0000000000, -0.1654175977, 0.0707306648, -0.0000000000, -4.5463587882, 1.8072072616] ]) H_python_mat = psi4.core.Matrix.from_array(Hessian) -psi4.compare_matrices(H_psi4, H_python_mat, 9, "RHF-HESSIAN-TEST") +psi4.compare_matrices(H_cfour, H_python_mat, 9, "MP2-HESSIAN-TEST")