Molpro manual

Running Molpro on parallel computers. Definition of Molpro input language. General program structure. Introductory examples. Program control.

File handling. Tables and plotting. Molecular geometry. Basis input. Effective core potentials. Core polarization potentials. Density fitting. The SCF program. The density functional program. Time-dependent density functional theory. The closed shell CCSD program. Open-shell coupled cluster theories. Explicitly correlated methods.

Orbital localization. Local correlation methods with pair natural orbitals PNOs. PAO-based local correlation treatments. Local methods for excited states. Automated construction of atomic valence active spaces. The MRCI program. Kallay MRCC. The full CI program. Energy gradients. Geometry optimization OPTG. PES generators. PES transformations. The graphical user interface gmolpro based on PQSMol has been released in late Version 1. Main improvement compared to 1.

Start from the brown window, open the orbital window, and then select and load an orbital set. A corresponding optimisation or vibrational modes may now be displayed. With gmolpro, molecules can be built, and optionally be optimised based on force-fields. Basic Molpro inputs can be very quickly generated. Sensible basis sets and input parameters are suggested. Outputs from Molpro calculations set up with gmolpro, as well as output files from general input files can be visualised; e.

It contains a tool to submit Molpro calculations to the local and remote machines, based on the simple job execution framework sjef. It was much appreciated in computational chemistry classes at Stuttgart University.

An overview with introductory videos is here. To obtain a free trial licence for gmolpro , send an email to molpro molpro. Molpro version It contains many new features and improvements, and the changes are summarised here. Any feedback regarding improvements of this version will be appreciated. Molpro and older versions are no longer supported.

Since the release of version , Molpro is licensed for a fixed time period. During the license period, updates to the latest released version are provided when they are ready. Discounts are available for extending licences. Molpro Quantum Chemistry Software. For Visitors. For Users.