Use SAPT/FISAPT more easily #chemoinformatics #psikit #quantumchemistry

Now I’m developing new method for psikit. So this new function is not imlemented in original repository yet but I checked it in my repo. The new method is named SAPT. Symmetry-adapted perturbation theory (SAPT) provides a means of directly computing the noncovalent interaction between two molecules. And as same as fragment orbital method(FMO)’s PIEDAContinue reading “Use SAPT/FISAPT more easily #chemoinformatics #psikit #quantumchemistry”