User talk:Calapa2017

deMon2k is a computational chemistry package for first-principles quantum mechanical (QM), molecular mechanical (MM), and multiscale QM/MM calculations. Methodologies include first-principles QM calculations, Kohn-Sham density functional theory (DFT), its auxiliary density functional theory (ADFT) variant, and the Hartree-Fock approximation. Hybrid functionals are supported for Kohn-Sham DFT and ADFT. Time-dependent DFT is implemented via ADFT. The OPLS and AMBER MM force fields are available. For the QM orbitals and density expansions, the linear combination of Gaussian-type orbitals (LCGTO) scheme is used.

The program is written in FORTRAN-95 according to the deMon2k programming style guide.

deMon2k functionality
•	Total energy calculations (QM, MM and QM/MM)

•	LDA, GGA, m-GGA and hybrid exchange-correlation functionals

•	Variational fitting of the Coulomb and Fock potentials

•	Auxiliary density functional theory (ADFT)

•	Automatic generation of adaptive auxiliary function sets

•	Adaptive numerical integration for exchange-correlation functionals

•	Analytical molecular integral recurrence relations without l limitation

•	Half-Numerical ECP and MCP integral recurrence relations

•	MinMax self-consistent field (SCF) stabilization and acceleration

•	Empirical dispersion corrections for all elements

•	Geometry optimization with restricted step algorithm

•	Two-ended saddle interpolation for transition state finding

•	Hierarchical transition state finder

•	Intrinsic reaction coordinate calculation

•	Born-Oppenheimer molecular dynamics (BOMD)

•	Time-dependent ADFT (TD-ADFT)

•	Auxiliary density perturbation theory (ADPT)

•	Electric moments, polarizabilities and hyperpolarizabilities

•	Nuclear magnetic resonance (NMR), infra-red (IR) and Raman spectra

•	Magnetizability

•	Rotational g-tensor and spin-rotation constants

•	Thermodynamic data from polyatomic ideal gas model

•	Population analyses (Mulliken, Löwdin, NBO, Bader, Voroni, Becke, Hirshfeld)

•	Topological analysis of molecular fields

•	Interfaces for visualization software (Molden, Molekel, Vu)

•	Portability to various computer platforms and operating systems

•	Efficient parallelized code (MPI)

•	DFT-optimized basis sets

External link
deMon2k homepage: (http://www.demon-software.com)