Check out our most recent collaboration on atomic polarizabilities calculated with ORCA and how they can be used to improve openCOSMO-RS.

https://doi.org/10.1016/j.ces.2025.122170

Calculation of atomic polarizabilities with ORCA 6.1:

https://www.faccts.de/docs/orca/6.1/manual/contents/spectroscopyproperties/electric.html?q=atomic+polarizabilities&n=0#atomic-dipole-moment-and-polarizabilities

#ORCAqc #Solvation #CompChem #openCOSMORS

Check out our collaboration with the Grimme group on the derivation and implementation of analytical SCF gradients for the conductor-like polarizable continuum model with non-static radii (cf. the DRACO model).

https://doi.org/10.1002/jcc.70099

#ORCAqc #Compchem #Quantumchem #Solvation #DRACO

With ORCA 6 (FACCTs & MPI Kofo), openCOSMO-RS became part of its versatile solvation toolkit. Check out the new paper on its most recent parameterization (https://doi.org/10.1016/j.fluid.2024.114250) and try it yourself with our tutorial.

https://www.faccts.de/docs/orca/6.0/tutorials/prop/cpcm.html#opencosmo-rs

#ORCAqc #ORCA6 #CompChem #QuantumChem #Solvation

Inspired by @octobyte setup, I tidied up my home working desk and felt twice as motivated to continue on finishing my report for a practical course than before.
Nonetheless I procrastinate by writing this toot 🤷‍♂️

#studentthings #arch #linux #LaTeX #texteditor #theoretical #chemistry #classical #moleculardynamics #solvation of #proteins