Modules

@dir mctc/data Contains element data used for defining interactions. @file mctc/data.f90 Reexports access to element-specific data. Proxy module for providing access to element data.

@file mctc/data/covrad.f90 Provides covalent radii for all elements Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197), values for metals decreased by 10 %

@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

Numerical storage size parameters for real and integer values

Module collecting commands to conveniently interface with system commands

Input and output module of the tool chain library.

Numerical constants

File type support

Reallocation implementation for resizing arrays

@file mctc/ncoord/dexp.f90 Provides a coordination number implementation with double exponential counting function Coordination number implementation using a double exponential counting function as in GFN2-xTB

@file mctc/ncoord/erf_en.f90 Provides an implementation for the CN as used dftd4 Coordination number implementation with single error function and EN-weighting for dftd4

@file mctc/ncoord/exp.f90 Provides a coordination number implementation with exponential counting function Coordination number implementation using an exponential counting function as in dftd3.