COSMOtherm provides realistic solvation thermodynamics based on quantum chemical calculations.
CP2K can perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. Density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
CP-Optimizer (Counterpoise Optimizer) is an automatic procedure to perform geometry optimisation and harmonic frequency calculations using GAUSSIAN.
The CPMD code is a parallelised plane wave/pseudopotential implementation of density functional theory, particularly designed for ab-initio (Carr-Parrinello) molecular dynamics.
Crunch is a direct methods program for solving the phase problem in crystallography. Instead of using the usual triplet relation to determine the phases, Karle Hauptman matrices are used.
CRYSTAL computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. CRYSTAL may be used to perform studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids.
The Dalton Quantum Chemistry Program represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
Debyer takes a file with atom positions as input, and outputs X-ray and neutron diffraction patterns, the total scattering structure function, the pair distribution function (PDF), and related functions such as the RDF (reduced PDF). It can be used for comparison of molecular dynamics simulations or other models of atomistic structure of the material with X-ray and neutron powder diffraction experiments.
DelPhi provides numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution. It is fast, accurate, and can handle extremely high lattice dimensions. It also includes flexible features for assigning different dielectric constants to different regions of space and for treating systems containing mixed salt solutions.
deMon2K allows the user to perform ab-initio DFT calculations of large systems including transition metals with precision in a relatively short time.