If you want to download SHARC, please note that SHARC is only compatible with Linux systems. Windows and OS X are currently not supported.

You will need to have a Fortran 90 compiler, the libraries BLAS, LAPACK and FFTW3 and Python 3 installed on your system.

Quantum Chemistry Programs

The SHARC suite comes with an interface allowing to perform dynamics on analytical potentials. In order to carry out ab-initio (CASSCF) on-the-fly dynamics, you also need one of the following quantum chemistry programs:

• MOLPRO⇗ (version 2010, 2012, or 2015)
• OPENMOLCAS⇗ (versions 18 to 23) or MOLCAS⇗ (8.3 or 8.4), optionally with TINKER⇗
• COLUMBUS⇗ (version 7.0), optionally with working COLUMBUS-MOLCAS-interface⇗
• ADF⇗ (version 2019 or newer)
• TURBOMOLE⇗ (versions 6.6, 7.0 to 7.7), optionally with ORCA⇗ 3 or 4.0 for SOCs and/or with TINKER⇗
• GAUSSIAN⇗ (version 09 or 16)
• ORCA⇗ (version 5), optionally with TINKER⇗
• BAGEL⇗ (commit 0ea6b59 or newer), also requires PyQuante⇗

Additional Programs

For full functionality of the SHARC suite, several additional programs are recommended:

• The Python package NUMPY⇗
• The Python package MATPLOTLIB⇗
• Python 3 and/or Anaconda
• The GNUPLOT⇗ plotting software
• A program for molecular visualization (e.g., MOLDEN⇗, GABEDIT⇗, MOLEKEL⇗ or VMD⇗)
• The wave function analysis package THEODORE⇗
• The quantum chemistry program ORCA⇗