diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index 9a9d50b462c073f53e741ba3d8715894c4398fc3..a1b8c4d5bb2ec78954bd034dbbd7fa4197a240de 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -1,5 +1,7 @@ # ORCA +##Introduction + ORCA is a flexible, efficient, and easy-to-use general-purpose tool for quantum chemistry 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 single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. ## ORCA Available on the Cluster