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 2 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⇗ (version 18) 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, 7.1, 7.2, 7.3, 7.4), optionally with ORCA⇗ 3 or 4.0 for SOCs and/or with TINKER⇗
- GAUSSIAN⇗ (version 09 or 16)
- ORCA⇗ (version 4.1 or 4.2), optionally with TINKER⇗
- BAGEL⇗ (commit 0ea6b59 or newer), also requires PyQuante⇗
For full functionality of the SHARC suite, several additional programs are recommended: