Features

Quantum chemistry.

CULGI includes a variety of empirical, semi-empirical and ab-initio calculation algorithms. Some of the algorithms are from NWChem and accessible through an interface.  CULGI has support for AM1 and Qeq.

We have optimized Qeq for database screening. For a given molecule of MW 500, a CULGI charge Qeq calculation would take a few seconds. In comparison, a semi-empirical calculation a few minutes, while a DFT calculation a few hours or days. The parameter sets of all CULGI methods are open and can be modified as suited by the user. For example, a proprietary optimization of Qeq calculations as input to COSMO-RS calculations is entirely possible, by writing a script that loops over the CULGI database.

Through the interface to NWChem, CULGI can model the quantum behavior of solids (plane wave) and molecules. The range of Density Functional methods in NWChem is comprehensive and covers all popular functionals.

NWChem is included in the installation.

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