ORCA 6.1 Highlights

Based on the greatly improved infrastrucuture introduced with ORCA 6.0 last year, we were able to make rapid progress such that we can present ORCA 6.1 to you. ORCA 6.1 features further efficiency enhancements and also a host of new functionality that we are excited about :

• Extended support for magnetic property calculations at high-level ab initio methods

• Auto fragmentation: fully automated fragmentation algorithm

• Analytical computation of Raman intensities

• Simplified multiscale setup: automated generation of of QM and active region

• RESP charges: restrained electrostatic potential charges

• Updates on GOAT and DOCKER

• Electrostatic potentials: automatic ESPs via orca_plot

For a detailed change log of ORCA 6.1, please see the detailed change log