Molpro quantum chemistry software Molpro is a comprehensive system of ab initio programs for advanced. Molpro is a general purpose quantum chemistry software package with a long development history. Molpro: Most of our programs are distributed via the Molpro quantum chemistry package; IboView: IboView is a program for chemical analysis and visualization. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, MP2-F12, CCSD, CCSD-F12, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets.
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