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orbitals.db@ 936a02

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Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since 936a02 was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago

Creating data dir for bondtables, databases, and molecules.

Moved .db files from src/Element to data/databases.
Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables as an initial bond table from geometry optimization of bielemental systems.
Added some abitrary molecules to data/molecules.
Added src/documentation/data.dox to explain purpose of the folder.

Property mode set to 100755

File size: 474 bytes

Line
1	# atomicnumber numberoforbitals
2	1 1
3	2 0
4	3 1
5	4 2
6	5 3
7	6 4
8	7 3
9	8 2
10	9 1
11	10 0
12	11 1
13	12 2
14	13 3
15	14 4
16	15 3
17	16 2
18	17 1
19	18 0
20	19 1
21	20 4
22	21 3
23	22 4
24	23 5
25	24 6
26	25 4
27	26 3
28	27 3
29	28 2
30	29 2
31	30 2
32	31 3
33	32 4
34	33 3
35	34 2
36	35 1
37	36 0
38	37 1
39	38 2
40	39 3
41	40 4
42	41 5
43	42 6
44	43 6
45	44 8
46	45 4
47	46 4
48	47 1
49	48 2
50	49 3
51	50 4
52	51 3
53	52 2
54	53 1
55	54 0
56	55 1
57	56 2
58	57 3
59	58 4
60	59 3
61	60 4
62	61 3
63	62 3
64	63 3
65	64 3
66	65 4
67	66 3
68	67 3
69	68 3
70	69 3
71	70 3
72	71 3
73	72 4
74	73 5
75	74 6
76	75 7
77	76 8
78	77 6
79	78 6
80	79 3
81	80 2
82	81 3
83	82 4
84	83 3
85	84 4
86	86 0
87	88 2
88	89 3
89	90 4
90	91 5
91	92 6

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