Jobname.xml

From UGP-Wiki

[edit] Purpose of fn.xml

When the user presses the Save button, two files are saved:

fn.xml

where fn is the name given by the user in the Save dialog box.

fn.txt

where fn is the name given by the user in the Save dialog box. This file is created by processing fn.xml with the translator: app_form_input.xsl.

In this example, the user specifies the filename as Q-Chem_input example and the translator Q-Chem_form_input.xsl is used as the translator.

[edit] Q-Chem_input_example.xml

• user-input stored in .xml file by appForm

<?xml version="1.0" ?>
<app name='Q-Chem'>
<element name="charge">
     <value>0</value>
</element>
<element name="basis_set">
     <value>STO-2G</value>
</element>
<element name="title">
     <value>Q-Chem</value>
</element>
<element name="coordinates">
     <value>1</value>
</element>
<element name="multiplicity">
     <value>1</value>
</element>
<element name="moleculeSpecification">
     <value>In the form</value>
</element>
</app>

[edit] Q-Chem_input_example.txt

• valid program input file

$comment
Q-Chem
$end

$molecule
0 1
1
$end

$rem
basis STO-2G
$end