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| quickstart [2026/01/27 09:33] – remove molproView peterk | 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 |