module¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | module |
| name | Generic module capturing template |
| pattern | \s{20,}(this\sis\s*)?\w\s\w\s\w\s.* |
| endPattern | \s*\*\*\*\*\s*\w*\s:\sall\sdone\s*\*\*\*\*.* |
| endOffset | 1 |
| repeat | * |
| xml:base | module.xml |
Comment
R I C C 2 - PROGRAM
the quantum chemistry groups
at the universities in
Karlsruhe, Bochum > Mainz
Germany
...
**** ricc2 : all done ****
Comment
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
...
**** statpt : all done ****
Comment
r d g r a d
gradient for ridft program
by K.Eichkorn, O.Treutler, H.Oehm,
M.Haeser and R.Ahlrichs
(Chemical Physics Letters 242 (1995) 652-660)
parallel version: M.v.Arnim & R.Ahlrichs
quantum chemistry group
university karlsruhe
germany
...
**** rdgrad : all done ****
Template definition
<templateList> <xi:include href="title.xml" /> <xi:include href="ricc2/ricc2.xml" /> <xi:include href="atomcoord.xml" /> <xi:include href="population/population.analysis.xml" /> <xi:include href="basisset.xml" /> <xi:include href="symmetry.xml" /> <xi:include href="ground.state.xml" /> <xi:include href="orbitals.xml" /> <xi:include href="tddft/excitation.xml" /> <xi:include href="tddft/totalroots.xml" /> <xi:include href="cosmo.xml" /> <xi:include href="electrostatic.moments.xml" /> <xi:include href="molecularorbitals/molecular.orbitals.xml" /> <xi:include href="molecularorbitals/molecular.orbital.statistic.xml" /> <xi:include href="s2.xml" /> <xi:include href="minimumts/convergence.info.xml" /> <xi:include href="nuclear.repulsion.xml" /> <xi:include href="energy.xml" /> <xi:include href="energy2.xml" /> <xi:include href="zero.point.energy.xml" /> <xi:include href="zero.point.energy2.xml" /> <xi:include href="fit/fit.pointcharges.xml" /> <xi:include href="thermochemistry.xml" />
</templateList>