Minnesota Supercomputing Institute
With regards to the safety measures put in place by the university to mitigate the risks of the COVID-19 virus, at this time all MSI systems will remain operational and can be accessed remotely as usual. The only planned outages concern our in-person Helpdesk and tutorials. More information, as well as alternative remote support options, can be found at MSI COVID-19 Continuity Plan
4.1.2, 4.0.0-centos7, 220.127.116.11-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 18.104.22.168, 4.2.1
Friday, June 12, 2020
4.0.0-centos7, 22.214.171.124-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 126.96.36.199, 4.2.1
ORCA is a quantum chemistry tool with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to correlated ab initio methods. It can also treat environmental and relativistic effects.
To run this software interactively in a Linux environment run the commands:
module load orca