Molpro quantum chemistry package

Time 2020-09-16 09:04:04

Web Name: Molpro quantum chemistry package

WebSite: http://www.molpro.net

ID:48468

Keywords:

quantum,Molpro,package,

Description:

Molprois a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors.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.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, 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 byorders 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 [PNO-LMP2-F12, PNO-LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy (for a recent review see WIREs Comput Mol Sci. 2018, e1371).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. A review with a number of benchmark examples can be found inH.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Schütz, WIREs Comput Mol Sci 2, 242-253 (2012),doi:10.1002/wcms.82.Molprois very easy to use for standard applications, but also includes many advanced options for expert applications. It runs under UNIX/Linux (2.6.32 kernel onwards) and OS-X (Mountain Lion onwards). Molpro can also be used as a platform for development.The Molpro team constantly works on improving and extending the functionality and documentation of the program.Any suggestions for improvements are welcome and should be sent to molpro@molpro.net. With effect from August 22 2018, a new licensing model has been adopted. Instead of having fixed versions, which were previouslyreleased about every 3 years (e.g. Molpro2012, Molpro2015, Molpro2018), all upgrades and improvements will be made available when ready to the licensees of version Molpro2018 (or later). This means that there will be no extra fee any more forupgrading to a new version. However, all licences will be time limited. In the long term, the licence fees per year will be similar as so far. The advantage for Molpro users is that they can immediately take advantage of the latest developments, while the advantage for the Molpro team is that only the latest version needs to be maintained. Discounts are available for extending licences.Unlimited-duration Molpro2015 licences remain valid.Molpro 2018 has been released, and version 2018.1 is available sincemid-September 2018.Any feedback regarding improvements of this version will be appreciated.Molpro 2012 and older versions will no longer be supported. Important bug fixes will be applied when necessary to Molpro2015 until June 30, 2020.News Archive

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