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
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
|
Last change
on this file since d24ef58 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
|
|
File size:
490 bytes
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| Line | |
|---|
| 1 | % Created by MoleCuilder
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|---|
| 2 | mpqc: (
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|---|
| 3 | checkpoint = no
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|---|
| 4 | restart = no
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|---|
| 5 | savestate = no
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|---|
| 6 | do_gradient = yes
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|---|
| 7 | mole<MBPT2>: (
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|---|
| 8 | basis = $:basis
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|---|
| 9 | molecule = $:molecule
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|---|
| 10 | memory = 16000000
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|---|
| 11 | reference<CLHF>: (
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|---|
| 12 | maxiter = 1000
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|---|
| 13 | basis = $:basis
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|---|
| 14 | molecule = $:molecule
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|---|
| 15 | memory = 16000000
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|---|
| 16 | )
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|---|
| 17 | )
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|---|
| 18 | )
|
|---|
| 19 | molecule<Molecule>: (
|
|---|
| 20 | unit = angstrom
|
|---|
| 21 | { atoms geometry } = {
|
|---|
| 22 | O [ -0.506 0 0 ]
|
|---|
| 23 | H [ 0.253 0 0.504 ]
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|---|
| 24 | H [ 0.253 0 -0.504 ]
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|---|
| 25 | }
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|---|
| 26 | )
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|---|
| 27 | basis<GaussianBasisSet>: (
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|---|
| 28 | name = "3-21G"
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|---|
| 29 | molecule = $:molecule
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|---|
| 30 | )
|
|---|
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