SHARC Release 3.0.2

This is release version 3.0.2 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and in the Truhlar group at the University of Minnesota and its purpose is the investigation of excited-state dynamics.

SHARC3.0.2 is a strict bugfix release. Check the individual files for details and the release notes of release 3.0.0 for new features.

SHARC Release 3.0.1

This is release version 3.0.1 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and in the Truhlar group at the University of Minnesota and its purpose is the investigation of excited-state dynamics.

SHARC3.0.1 is a strict bugfix release. Check the individual files for details and the release notes of release 3.0.0 for new features.

SHARC Release 3.0

This is release version 3.0 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and in the Truhlar group at the University of Minnesota and its purpose is the investigation of excited-state dynamics.

What's new in SHARC 3.0?

Extended dynamics program: sharc.x

• new dynamics: coherent switching with decay of mixing, self-consistent decay of mixing, semiclassical Ehrenfest
• new couplings: time-derivative couplings, curvature based couplings
• trajectory surface hopping with time uncertainty
• Projection operator that conserves angular momentum and center of mass motion
• New options for momentum adjustment vector and velocity reflection vector in TSH
• Adaptive time step velocity Verlet algorithm

Interfaces and scripts

• Switch to Python 3

Updated Interfaces

• OpenMOLCAS 23 support
• ORCA5 support

Many Bug fixes and smaller changes

Full Changelog: v2.1.2...v3.0.0

SHARC Release 2.1.2

This is release version 2.1.2 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.

SHARC2.1.2 is a strict bugfix release. Check the individual files for details.

SHARC Release 2.1.1

This is release version 2.1.1 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.

What's new in SHARC2.1.1?
The dynamics program sharc.x now contains:
– RATTLE algorithm for constraint bond lengths
– Keyword for restart control

SHARC Release 2.1

This is release version 2.1 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González 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. González,
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

SHARC Version 2.0

This is release version 2.0 of our ab initio nonadiabatic molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). It is developed in the González group at the University of Vienna and its purpose is the investigation of excited-state dynamics.

The method as well as the capabilities of the code are described in:
S. Mai, P. Marquetand, L. González, Nonadiabatic dynamics: The SHARC approach, WIREs Comput. Mol. Sci., DOI: 10.1002/wcms.1370 (2018).

SHARC2.0

• can treat arbitrary couplings on equal footing with emphasis on nonadiabatic couplings at conical intersections and intersystem crossing induced by spin-orbit coupling
• has new interfaces to Amsterdam Density Functional (ADF), TURBOMOLE (only ricc2), Gaussian (without SOC), OpenMolcas, linear vibronic coupling (LVC) potentials in addition to the already existing MOLPRO, COLUMBUS, and analytical potential interfaces, which are vastly improved
• is now able to run QM/MM-MD simulations
• comes with the WFoverlap program for efficient computation of nonadiabatic couplings and Dyson norms
• can do on-the-fly wave function analysis through TheoDORE
• includes auxiliary Python scripts for setup and ensemble management, and a significantly expanded suite of ensemble analysis tools
• includes scripts to perform excited-state (crossing point) optimizations and single point calculations with all interfaced methods
• features a comprehensive step-by-step tutorial