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| quickstart [2026/01/27 09:13] – typos doll | quickstart [2026/01/27 09:43] (current) – [How to run Molpro] doll |
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| ''%%molpro -o water.output h2o.inp%%'' & | ''%%molpro -o water.output h2o.inp%%'' & |
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| As well as producing the ''.out'' file, a structured XML file is created with suffix ''.xml''. This file can be useful for automated post-processing of results, for example graphical rendering by the [[https://www.molpro.net/molproView|MolproView]] program. | As well as producing the ''.out'' file, a structured XML file is created with suffix ''.xml''. This file can be useful for automated post-processing of results, for example graphical rendering by [[gmolpro_graphical_user_interface|gmolpro]]. |
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| There are many other options for the ''molpro'' command, most of which, however, do not often need to be specified. You can find a full description in the Molpro reference manual. Some of the more important ones are | There are many other options for the ''molpro'' command, most of which, however, do not often need to be specified. You can find a full description in the Molpro reference manual. Some of the more important ones are |
| The file h2o.molden can be used directly as input to //MOLDEN//. | The file h2o.molden can be used directly as input to //MOLDEN//. |
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| ==== molproView ==== | |
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| //molproView// is a simple formatter for Molpro output files. It works by interpreting the XML markup in the output, and then translating it into an HTML formatted page. Molecular models are displayed using the Jmol toolkit. | |
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| molproView can be tried using either your own output files, or simple given examples, at https://www.molpro.net/molproView or it can be installed on your own machine. | |
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| === Modes of use === | |
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| * **Via a web browser:** The URL should point to the place where the //molproView// has been installed. The resulting page prompts for the URL of the Molpro output file. | |
| * **Via a shell script:** If installed on your workstation, ''molproView'' //file// ''|'' //URL// //URL// should point to a Molpro output file produced with the ''-X'' or ''%%–xml-output%%'' option of molpro (usually having suffix ''.xml''). If molproView has been installed in such a way that the configured web server has access to local files, a relative or absolute path pointing to the output file can be used instead of //URL//. | |
| * **Direct production of html:** Any Molpro output file with suffix ''.xml'' can be converted to html by copying it to the molproView source directory and typing ''make''. If it is viewed in place, the Jmol models will work, but if it is copied elsewhere is is likely that they will not. Features that require the Jmol applet to read auxiliary files (ie surface plotting) will not work, unless the html file is itself served through an http server. | |
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| === Features === | |
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| The following, when found in the Molpro output, are recognized and marked up. | |
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| * All results (energies, properties). | |
| * The input data for the job. | |
| * Geometries, displayed using a configurable 3-dimensional model. | |
| * 3-dimensional isosurface plots of molecular orbitals and electron densities, where these have been calculated by Molpro’s CUBE facility. | |
| * Intermediate points in geometry optimizations, either individually or as a complete trajectory. Graphical convergence of energy in geometry optimization. | |
| * Generation of restart input files using the geometry at any chosen point in a geometry optimization within the job. | |
| * Normal modes and frequencies, including graphical display of normal coordinates. | |
| * Tables, including optional presentation as 2-dimensional plots using Google Chart. | |
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