Skip to content

Latest commit

 

History

History
93 lines (74 loc) · 7.62 KB

turbomole.control-d3e54538.rst

File metadata and controls

93 lines (74 loc) · 7.62 KB
Raw

turbomole.control

/codes/turbomole/atoms-d3e54545 /codes/turbomole/methods-d3e54702 /codes/turbomole/vibrations-d3e54746 /codes/turbomole/dispersion-d3e54864 /codes/turbomole/soes-d3e54886 /codes/turbomole/parameters-d3e54945 /codes/turbomole/orbitals.control-d3e55059

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Turbomole control file
id turbomole.control
name Turbomole control file
xml:base topTemplate.xml

Comment

:

$symmetry c1
$atoms
fe 1                                                                           \
   basis =fe def2-SV(P)
n  2-7                                                                         \
   basis =n def2-SV(P)
h  8-31                                                                        \
   basis =h def2-SV(P)
c  32-61                                                                       \
   basis =c def2-SV(P)
$soes
a  4
#
# NumForce insertion:
#
$scfconv 8
$drvopt
   frequency analysis only nofreeze
$hessian  file=hessian
$dipgrad  file=dipgrad
$grad  file=gradient
#
# end of NumForce insertion.
#
$title
Fe(bipy)3 MLCT
$operating system unix
    ...

Template definition

<templateList id="init">  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/atoms.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/methods.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/vibrations/vibrations.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/dispersion.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/soes.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/parameters.xml" />  <xi:include href="JUMBO_HOME/jumbo-converters-compchem/jumbo-converters-compchem-turbomole/src/main/resources/org/xmlcml/cml/converters/compchem/turbomole/control/templates/orbitals.xml" />      
    </templateList>
<transform process="move" xpath="//cml:module[@cmlx:templateRef='vibrations']/cml:module" to="//cml:module[@cmlx:templateRef='vibrations'][1]" />
<transform process="delete" xpath="//node()[count(*)!=0]/text()" />
<transform process="delete" xpath="//cml:list[count(*)=0]" />
<transform process="delete" xpath="//cml:module[count(*)=0]" />