[molpro-user] MolproView on Mac OSX

jacek klos jklos at umd.edu
Fri Jul 31 23:31:10 BST 2009

Dear Molpro at Mac users

After installing MolproView on my iMac using Web Sharing I noticed  
that all worked except of the Molecular Orbital
viewer applet. It wasn't showing the molecule and also no orbitals.  
The error that was generated by the Java jmol applet showed that it  
wanted to load the cube file
with the following filename generated in this line of code (in  
molproView.xsl file):

jmolApplet(jmolSize, "load <xsl:value-of select ="$sourcebase"/>/ 
<xsl:value-of select="./molpro:field[last()]/@file"/>", id= "cube")

The problem is that the whole path to the cube file with above load  
command contained on top of the url the name of the xml file that was  
in the molproView.php.

After changing the above line (608th line in molproView.xsl file) to:
jmolApplet(jmolSize, "load <xsl:value-of select="./ 
molpro:field[last()]/@file"/>", id= "cube");
the Molecular Orbital applet loads geometry file successfully, but  
still orbitals were not working.
Orbitals were shown after removing "<xsl:value-of select  
="$sourcebase" in the lines 620-635.

I won't attach corrected molproView.xsl file here, because I am not  
sure if it is the issue only on Mac or
on linux as well.

The other issue I have  with molpro 2008.1 compiled on Intel Mac that  
upon finishing calculations
the resulting xml file is not properly finished, some closing tags are  
    <stm:metadata name="dc:title" content="Benzene"/>
    <stm:metadata name="cmlm:insilico" content="Molpro">
     <version major="2008" minor="1" patch_level="0" integer_bits="64"  
and that's all in the end of the file, with no 'job' and 'molpro' and  
other tags closed.

Best regards

Jacek Klos, Ph. D.
Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742 USA
tel: 1-301-405-1822
fax: 1-301-314-9121

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