
PyCDFT
 Referenced in 1 article
[sw33370]
 diabatic states using constrained density functional theory (CDFT). PyCDFT provides an objectoriented, customizable implementation ... CDFT, and allows for both singlepoint selfconsistentfield calculations and geometry optimizations. PyCDFT ... density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added ... robust and flexible package for performing CDFT calculations. The program is available at https://github.com...

CDFT
 Referenced in 1 article
[sw07767]
 CDFT complex discrete Fourier tranform (Matlab package...

NWChem
 Referenced in 38 articles
[sw06127]
 NWChem computes the properties of molecular and periodic...

SciPy
 Referenced in 524 articles
[sw06293]
 SciPy (pronounced ”Sigh Pie”) is opensource software...

Python
 Referenced in 1486 articles
[sw14460]
 Python is a widely used highlevel, general...

CP2K
 Referenced in 8 articles
[sw15391]
 CP2K is a quantum chemistry and solid state...

pyFFTW
 Referenced in 6 articles
[sw15538]
 pyFFTW: a pythonic wrapper around FFTW. pyFFTW is...

Qbox
 Referenced in 8 articles
[sw18318]
 Architecture of Qbox: A scalable firstprinciples molecular...

PySCF
 Referenced in 7 articles
[sw18750]
 The Pythonbased Simulations of Chemistry Framework (PySCF...

pymatgen
 Referenced in 11 articles
[sw21647]
 Python Materials Genomics (pymatgen): A robust, opensource...

ASE
 Referenced in 9 articles
[sw30602]
 The atomic simulation environment  a Python library for...

Atomate
 Referenced in 2 articles
[sw32763]
 Atomate: A highlevel interface to generate, execute...