Make input file for geomeTRIC #openbabel #psi4 #geomeTRIC

geomeTRIC is code for molecular structures geometry optimization. TRIC means translation-rotation-internal coordinate (TRIC) system. As described in their publication, geomeTRIC can optimize molecular geometry rapidly and few iteration numbers. It seems useful for Quantum Chemistry. And geomeTRIC supports many QC engines Q-Chem, TeraChem, Psi4 andMolpro. I like psi4 so I tried to use geomeTRIC withContinue reading “Make input file for geomeTRIC #openbabel #psi4 #geomeTRIC”