molproView http://www.molpro.

net/molproView/

Molpro quantum chemistry

package
For Visitors For Users For Licensees

Introduction
User's molproView
manual
Quick start
molproView is a simple formatter
for Molpro output files. It works
Basis library
by interpreting the XML markup
Authors
in the output, and then
Benchmarks
translating it into an HTML
User mailing
formatted page. Molecular models
list
are displayed using the Jmol
Links
toolkit.

Start using molproView here, or look at an example here.

See below for more detailed instructions.

Use

1. Via a web browser

The URL should point to dir/molproView/molproView.php

where dir is the server directory in which the source
tarball was unpacked. If the server is running Apache
or compatible software, the trailing /molproView.php can
sometimes be omitted. The resulting page prompts
for the URL of the Molpro output file.

2. Via a shell script

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).

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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.

3. Direct production of html without a server

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.

Features
The following, when found in the Molpro output, are
recognized and marked up.

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 ben
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.

The following features are still to be added.

Display of Molpro variables in explicit SHOW commands.

Download of individual tables as html or csv.

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Visualization of electrostatic potential on density

isosurface.

Installation

1. You need a web server that has support for PHP,

including the XSL extension (PHP version 5 or
higher).
2. If the web server is running on the local workstation,
it is convenient to configure it such that it has read
access to the user file system. If this is done, then it
is possible for the user to specify a file name instead
of a URL, without the need to export the file to be
viewed to a web server. However if this is done, it is
important that the web server serves only the local
machine, or is configured with restricted access,
otherwise all user files will become visible externally
through molproView!
3. Download the source code from here, and unpack it
somewhere in the web server.
4. Type cd molproView; make which will complete the
installation, including downloading Jmol from
sourceforge.
5. Edit the molproView script, changing the definition of
urlserver to the URL of this directory, and adjusting if
necessary the definition of browser.
6. Copy molproView to a directory in the user's PATH.

Licence
molproView is made freely available under the BSD
licence. Enhancements sent to molpro@molpro.net will be
considered for inclusion in the version posted at
http://www.molpro.net/molproView.

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