NEWTON-X
 

NX+
Stand-alone programs associated to Newton-X

CALCDEN


Analysis of electronic densities
CALCDEN is a program for classifying the excited-state transitions between two subunits of a molecular complex. In the current version it works with TDDFT (Gaussian).

Main author: Rachel Crespo-Otero, 2012.

Getting the code: CALCDEN can be obtained free of charge by contacting the author at r.crespo-otero@qmul.ac.uk. Please, include your name and affiliation.

References: To known more or to cite CALCDEN:

PySOC


Spin-Orbit couplings
PySOC is a program for fast and flexible computation of spin-orbit coupling matrix elements. In the current version it works with TDDFT (Gaussian) and TD-DFTB (DFTB+).

Main author: Xing Gao, 2016.

Getting the code: PySOC can be obtained free of charge by contacting the author at gxaaas@gmail.com. Please, include your name and affiliation.

References: To known more or to cite PySOC:


 

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