From owner-chemistry@ccl.net Mon Oct 14 06:30:00 2019
From: "Philipp Marquetand philipp.marquetand()univie.ac.at" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: SHARC2.1 released
Message-Id: <-53857-191014062853-23047-q/1HiNs5Wg21IDKrdsoXFA . server.ccl.net>
X-Original-From: "Philipp  Marquetand" <philipp.marquetand_._univie.ac.at>
Date: Mon, 14 Oct 2019 06:28:49 -0400


Sent to CCL by: "Philipp  Marquetand" [philipp.marquetand+/-univie.ac.at]
Dear colleagues,

we are happy to announce the newest release of our ab initio molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings) version 2.1 at http://sharc-md.org. It is developed in the Gonzlez group at the University of Vienna and its purpose is the investigation of excited-state dynamics. 


What's new in SHARC2.1?
- Interface to ORCA 4.1/4.2 (TD-DFT) 
- Interface to BAGEL (SA-CASSCF, XMS-CASPT2)
- Updates for all existing interfaces (MOLPRO, MOLCAS/openMOLCAS, 
 COLUMBUS, ADF, TURBOMOLE, GAUSSIAN, analytical potentials, 
 linear vibronic-coupling potentials)
- The PySHARC extension and support for NetCDF output that enable 
 extremely efficient simulations on linear-vibronic coupling potentials, 
 and tools to automatically parametrize these potentials.


Including previous features, what can SHARC do?:
- It can treat arbitrary couplings on equal footing with emphasis on 
 nonadiabatic couplings at conical intersections and 
 intersystem crossing induced by spin-orbit coupling.
- It is interfaced to various excited-state electronic structure methods 
 (SA-CASSCF, (X)MS-CASPT2, MR-CISD, TD-DFT, ADC(2), CC2) 
 through interfaces to MOLPRO, MOLCAS/openMOLCAS, COLUMBUS, 
 ADF, TURBOMOLE, GAUSSIAN, ORCA, and BAGEL
- It is able to run QM/MM-MD simulations with MOLCAS/openMOLCAS, ADF, 
 TURBOMOLE, and ORCA.
- It comes with the WFoverlap program for efficient computation 
 of nonadiabatic couplings and Dyson norms.
- It can do on-the-fly wave function analysis through TheoDORE.
- It includes auxiliary Python scripts for setup and ensemble management, 
 and a expansive suite of ensemble analysis tools.
- It includes scripts to perform excited-state (crossing point) optimizations
 and single point calculations with all interfaced methods.
- It features a comprehensive step-by-step tutorial.


The method as well as most of the capabilities of the code are described in the open-access publication:
S. Mai, P. Marquetand, L. Gonzlez,
Nonadiabatic dynamics: The SHARC approach
WIREs Comput. Mol. Sci., 8, e1370 (2018).
http://dx.doi.org/10.1002/wcms.1370


We invite you to try out the software and are looking forward to your feedback. The code including the source is now available for free under the GNU General Public License and can be obtained from github (https://github.com/sharc-md/sharc). Further information and the above download link can also be found on: http://sharc-md.org

Best regards,
Sebastian Mai, Philipp Marquetand and Leticia Gonzlez
for the SHARC development team