SHARC 3.0 and 4.0 and SHARC-MN
June 2, 2025
SHARC 4.0 is now available. Citation for SHARC 4.0 :
S. Mai, B. Bachmair, L. Gagliardi, H. G. Gallmetzer, L. Grünewald, M. R. Hennefarth, N. M. Høyer, F. A. Korsaye, S. Mausenberger, M. Oppel, T. Piteša, S. Polonius, E. Sangiogo Gil, Y. Shu, N. K. Singer, M. X. Tiefenbacher, D. G. Truhlar, D. Vörös, L. Zhang, L. González, SHARC4.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics, https://sharc-md.org/ (2025). DOI: 10.5281/zenodo.15496427
Citation for SHARC-MN 3.1 :
Y. Shu, L. Zhang, D. G. Truhlar, SHARC-MN 3.1: A Computer Program for Electronically Nonadiabatic Trajectories with Arbitrary Couplings, University of Minnesota, Minneapolis, 2024. doi.org/10.5281/zenodo.13899676
or
Y. Shu, L. Zhang, D. G. Truhlar, SHARC-MN 3.1: University of Minnesota, Minneapolis, 2024. doi.org/10.5281/zenodo.13899676
If you cite SHARC-MN you should also cite SHARC because SHARC-MN is based on SHARC.Citation for SHARC 3.0 :
S. Mai, D. Avagliano, M. Heindl, P. Marquetand, M. F. S. J. Menger, M. Oppel, F. Plasser, S. Polonius, M. Ruckenbauer, Y. Shu, D.G. Truhlar, L. Zhang, P. Zobel, L. González, SHARC 3.0 2023, https://sharc-md.org/.
or
Mai, S.; Avagliano, D.; Heindl, M.; Marquetand, P.; Menger, M. F. S. J.; Oppel, M.; Plasser, F.; Polonius, S.; Ruckenbauer, M.; Shu, Y.; Truhlar, D. G.; Zhang, L.; Zobel, P.; González, L. SHARC 3.0 2023; https://sharc-md.org/.
If you cite SHARC-MN you should also cite SHARC because SHARC-MN is based on SHARC.Citation for SHARC-MN 2.0 :
Y. Shu, L. Zhang, D. G. Truhlar, SHARC-MN 2.0: A Computer Program for Electronically Nonadiabatic Trajectories with Arbitrary Couplings, University of Minnesota, Minneapolis, 2023. doi.org/10.5281/zenodo.7818893
or
Shu, Y.; Zhang, L.; Truhlar, D. G.; SHARC-MN 2.0; University of Minnesota, Minneapolis, 2023. doi.org/10.5281/zenodo.7818893
If you cite SHARC-MN you should also cite SHARC because SHARC-MN is based on SHARC.
Most recent version: 3.1
Date of most recent version: Oct 7, 2024
Date of most recent manual update: Oct 7, 2024
SHARC-MN is an extended version of SHARC. It includes all features of SHARC 3.0 plus enhancements. Most of these enhancements will also be in the next version of SHARC. Both SHARC-MN and SHARC are designed for direct dynamics calculations of electronically nonadiabatic processes. A direct dynamics calculation is one in which all needed energies, gradients, and nonadiabatic couplings (NACs) are calculated by performing electronic structure calculations as they are needed in the dynamics calculations.
When molecules and materials are electronically excited, the nuclear motion is affected by more than one potential energy surface. Processes involving more than one electronic state are called electronically nonadiabatic dynamics. The SHARC and SHARC-MN codes are used for semiclassical simulation of nonadiabatic dynamical processes, i.e., for computing processes where nuclear motion, electronic-state populations, and electronic coherences are affected by more than one potential energy surface as they evolve in time.
230414_SHARC-MN_2.0_Introduction.pdf
230411_SHARC-MN_2.0_Manual_v6.pdf
You do not need both. You just need one of them.
SHARC 3.0 is available at zenodo.
http://doi.org/10.5281/zenodo.7828641
SHARC-MN 2.0 is available at zenodo.
http://doi.org/10.5281/zenodo.7818894
The first paper about Minnesota modifications of SHARC was
"Implementation of Coherent Switching with Decay of Mixing into the SHARC Program,"
Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, and D. G. Truhlar,
Journal of Chemical Theory and Computation 16, 3464-3475 (2020).
doi.org/10.1021/acs.jctc.0c00112
To request a copy for personal use, click here.
For the original methods in SHARC, we recommend
"A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface
Hopping,"
S. Mai, P. Marquetand, and L. González,
International Journal of Quantum Chemistry 115, 1215-1231 (2015).
doi.org/10.1002/qua.24891
The most recent paper about Minnesota modifications of SHARC is
"Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics With Only Potential Energies and Gradients," Y. Shu and D. G. Truhlar, Journal of Chemical Theory and Computation 20, 4396–4426 (2024). (Perspective article) doi.org/10.1021/acs.jctc.4c00424
To request a copy for personal use, click here.
SHARC and SHARC-MN are licensed under the GNU general public license v3.0.
SHARC-MN manuals are licensed under CC-BY-4.0.
Our work on the MN extension of SHARC was supported in part by the U. S. Department of Energy, Office of Basic Energy Sciences.
Links to other pages
of interest
Computational Chemistry at the University
of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of
Minnesota
This document was last modified on June
2, 2025.
Updated by: Software Manager