PLMD::molfile::molfile_qm_basis_t Struct Reference

Data for QM basis set. More...

#include <molfile_plugin.h>

Public Attributes
int *	num_shells_per_atom
	number of shells per atom More...
int *	num_prim_per_shell
	number of shell primitives shell More...
float *	basis
	contraction coeffients and exponents for the basis functions in the form {exp(1), c-coeff(1), exp(2), c-coeff(2), ...}; array size = 2*num_basis_funcs The basis must NOT be normalized. More...
int *	atomic_number
	atomic numbers (chem. More...
int *	angular_momentum
	3 ints per wave function coefficient do describe the cartesian components of the angular momentum. More...
int *	shell_types
	type for each shell in basis More...

Detailed Description

Data for QM basis set.

Member Data Documentation

int* PLMD::molfile::molfile_qm_basis_t::angular_momentum

3 ints per wave function coefficient do describe the cartesian components of the angular momentum.

E.g. S={0 0 0}, Px={1 0 0}, Dxy={1 1 0}, or Fyyz={0 2 1}.

int* PLMD::molfile::molfile_qm_basis_t::atomic_number

atomic numbers (chem.

element) of atoms in basis set

float* PLMD::molfile::molfile_qm_basis_t::basis

contraction coeffients and exponents for the basis functions in the form {exp(1), c-coeff(1), exp(2), c-coeff(2), ...}; array size = 2*num_basis_funcs The basis must NOT be normalized.

int* PLMD::molfile::molfile_qm_basis_t::num_prim_per_shell

number of shell primitives shell

int* PLMD::molfile::molfile_qm_basis_t::num_shells_per_atom

number of shells per atom

int* PLMD::molfile::molfile_qm_basis_t::shell_types

type for each shell in basis

---

The documentation for this struct was generated from the following file:

• molfile/molfile_plugin.h