mctc_data_vdwrad Module

@file mctc/data/vdwrad.f90 Provides van der Waals radii for all elements and pairs of elements Pairwise van der Waals or cutoff radii based on the distance where the first-order PBE0/def2-QZVP energy falls below a cutoff value defined by: S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132, 154104 (2010), DOI: 10.1063/1.3382344 extended by: L. Trombach, S. Ehlert, S. Grimme, P Schwerdtfeger, J.-M. Mewes, PCCP, 2019, 21,18048, DOI: 10.1039/c9cp02455g L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, M. Bursch, PCCP, 2024, 26, 21379, DOI: 10.1039/d4cp01514b


Uses


Interfaces

public interface get_vdw_rad

  • private elemental function get_vdw_rad_sym(sym) result(rad)

    Get van-der-Waals radius for a single element symbol

    Arguments

    Type IntentOptional Attributes Name
    character(len=*), intent(in) :: sym

    Element symbol

    Return Value real(kind=wp)

    Van-der-Waals radius

  • private elemental function get_vdw_rad_pair_sym(sym1, sym2) result(rad)

    Get van-der-Waals radius for a pair of element symbols

    Arguments

    Type IntentOptional Attributes Name
    character(len=*), intent(in) :: sym1

    Element symbol
    character(len=*), intent(in) :: sym2

    Element symbol

    Return Value real(kind=wp)

    Van-der-Waals radius

  • private elemental function get_vdw_rad_num(num) result(rad)

    Get van-der-Waals radius for a single atomic number

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: num

    Atomic number

    Return Value real(kind=wp)

    Van-der-Waals radius

  • private elemental function get_vdw_rad_pair_num(num1, num2) result(rad)

    Get van-der-Waals radius for a pair of atomic numbers

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: num1

    Atomic number
    integer, intent(in) :: num2

    Atomic number

    Return Value real(kind=wp)

    Van-der-Waals radius