Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 220d2c was 3fb9ab, checked in by Frederik Heber <heber@…>, 9 years ago |
|
FIX: Preventing MPQC from using old temp files for restart.
- TESTFIX: needed to add "checkstate=no" to file contents contained in unit
test.
- TESTFIX: needed to adapt all check .in files of MPQC and other regression
tests.
|
-
Property mode
set to
100644
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|
File size:
431 bytes
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| Line | |
|---|
| 1 | mpqc: (
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|---|
| 2 | checkpoint = no
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|---|
| 3 | restart = no
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| 4 | savestate = no
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|---|
| 5 | do_gradient = yes
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|---|
| 6 | mole<CLKS>: (
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| 7 | functional<StdDenFunctional>:(name=B3LYP)
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|---|
| 8 | molecule = $:molecule
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|---|
| 9 | basis = $:basis
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| 10 | maxiter = 499
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| 11 | memory = 16000000
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|---|
| 12 | )
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|---|
| 13 | )
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|---|
| 14 | molecule<Molecule>: (
|
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| 15 | unit = angstrom
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|---|
| 16 | { atoms geometry } = {
|
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| 17 | O [ -0.505735 0 0 ]
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|---|
| 18 | H [ 0.252867 0 0.504284 ]
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|---|
| 19 | H [ 0.252867 0 -0.504284 ]
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|---|
| 20 | }
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| 21 | )
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|---|
| 22 | basis<GaussianBasisSet>: (
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| 23 | name = "4-31G"
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| 24 | molecule = $:molecule
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|---|
| 25 | )
|
|---|
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