diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index a1b8c4d5bb2ec78954bd034dbbd7fa4197a240de..d0beb416d3c4901c1794ecb6f91168b56d562cd1 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -1,6 +1,6 @@ # ORCA -##Introduction +## 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.