Programs

Newton-X

Description: surface hopping dynamics and spectrum simulations.

Written by: M. Barbatti, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, G. Granucci, M. Persico, H. Lischka, 2007-2014

References:

  • M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka, NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics; WIREs: Comp. Mol. Sci., 4, 26 (2014). doi:10.1002/wcms.1158
  • M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic, and H. Lischka, The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems; J. Photochem. Photobiol., A 190, 228 (2007). doi:10.1016/j.jphotochem.2006.12.008

OS: Linux

Download: Visit website

CALCDEN

Description: CALCDEN is a program for classifying the excited-state transitions between two subunits of a molecular complex (TDDFT, Gaussian).

Written by: R. Crespo-Otero, 2012

References:

  • K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel, M. Barbatti, Interfacial states in donor-acceptor organic heterojunctions: computational insights into thiophene-oligomer/fullerene junctions; J. Chem. Theory Comput., 9 533 (2013). doi:10.1021/ct300844y
  • R. Crespo-Otero and M. Barbatti, Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran; Theor. Chem. Acc.  131, 1237 (2012). doi:10.1007/s00214-012-1237-4

OS: Linux

Download: contact Mario Barbatti

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s