turbomole.control


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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]" />