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Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations in Germany, designed and maintained by H.-J. Werner and P. J. Knowles. It comprises efficient and well-parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the-art high-level coupled-cluster and multi-reference wave function methods. Indeed, it is one of the fastest available code in its area. Molpro has been focused on highly accurate computation.

Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. 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, CCSD, 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. Combined with local approximations and efficient parallelizations, high-level methods [LMP2-F12, LCCSD(T)-F12] can be applied to large molecules of chemical interest, yielding unprecedented accuracy. Furthermore, WF-in-DFT embedding or QM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest.

Molpro can be run on UNIX/Linux, Mac OS X and Windows (requires Cygwin).


Procedure for obtaining a Molpro from us:

1) Create a new account from Molpro official webpage here( or using the old account name and it to us

2) The Invoice and the Physon’s software contract will be sent to you

3) After receiving the signed contract, Molpro will send a confirmation email of the license to you. You are required to fill in your information through it. Once you did that, a temporary license will be sent to you.

4) The actual license will be delivered to you after receiving your payment.



1)建立molpro新户口( 或找到已有的账户名称,把用户名发给我们





Molpro: a general-purpose quantum chemistry program package

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