source: ThirdParty/mpqc_open/lib/atominfo.kv@ 581525

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 581525 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 11.5 KB
RevLine 
[0b990d]1% Emacs should use -*- keyval -*- mode.
2
3atominfo<AtomInfo>: (
4 mass: (
5 unit = amu
6 H = 1.007825037
7 He = 4.002603250
8 Li = 7.016004500
9 Be = 9.012182500
10 B = 11.009305300
11 C = 12.000000000
12 N = 14.003074008
13 O = 15.994914640
14 F = 18.998403250
15 Ne = 19.992439100
16 Na = 22.989769700
17 Mg = 23.985045000
18 Al = 26.981541300
19 Si = 27.976928400
20 P = 30.973763400
21 S = 31.972071800
22 Cl = 34.968852729
23 Ar = 39.962383100
24 K = 38.963707900
25 Ca = 39.962590700
26 Sc = 44.955913600
27 Ti = 47.947946700
28 V = 50.943962500
29 Cr = 51.940509700
30 Mn = 54.938046300
31 Fe = 55.934939300
32 Co = 58.933197800
33 Ni = 57.935347100
34 Cu = 62.929599200
35 Zn = 63.929145400
36 Ga = 68.925580900
37 Ge = 73.921178800
38 As = 74.921595500
39 Se = 79.916520500
40 Br = 78.918336100
41 Kr = 83.911506400
42 Rb = 85.4678
43 Sr = 87.6200
44 Y = 88.9059
45 Zr = 91.2200
46 Nb = 92.9064
47 Mo = 95.9400
48 Tc = 98.0000
49 Ru = 101.0700
50 Rh = 102.9055
51 Pd = 106.4000
52 Ag = 107.8680
53 Cd = 112.4100
54 In = 114.8200
55 Sn = 118.6900
56 Sb = 121.7500
57 Te = 127.6000
58 I = 126.9045
59 Xe = 131.3000
60 Cs = 132.9054
61 Ba = 137.3300
62 La = 138.9055
63 Ce = 140.1200
64 Pr = 140.9077
65 Nd = 144.2400
66 Pm = 145.0000
67 Sm = 150.4000
68 Eu = 151.9600
69 Gd = 157.2500
70 Tb = 158.9254
71 Dy = 162.5000
72 Ho = 164.9304
73 Er = 167.2600
74 Tm = 168.9342
75 Yb = 173.0400
76 Lu = 174.9670
77 Hf = 178.4900
78 Ta = 180.9479
79 W = 183.8500
80 Re = 186.2070
81 Os = 190.2000
82 Ir = 192.2200
83 Pt = 195.0900
84 Au = 196.9665
85 Hg = 200.5900
86 Tl = 204.3700
87 Pb = 207.2000
88 Bi = 208.9804
89 Po = 209.0000
90 At = 210.0000
91 Rn = 222.0000
92 Fr = 223.0000
93 Ra = 226.0254
94 Ac = 227.0278
95 Th = 232.0381
96 Pa = 231.0359
97 U = 238.0290
98 Np = 237.0482
99 Pu = 244.0000
100 Am = 243.0000
101 Cm = 247.0000
102 Bk = 247.0000
103 Cf = 251.0000
104 Es = 254.0000
105 Fm = 257.0000
106 Md = 258.0000
107 No = 259.0000
108 Lr = 260.0000
109 Rf = 260.0000
110 Ha = 260.0000
111 )
112 ip: (
113 unit = ev
114 H = 13.5984
115 He = 24.5874
116 Li = 5.3917
117 Be = 9.3227
118 B = 8.2980
119 C = 11.2603
120 N = 14.5341
121 O = 13.6181
122 F = 17.4228
123 Ne = 21.5646
124 Na = 5.1391
125 Mg = 7.6462
126 Al = 5.9858
127 Si = 8.1517
128 P = 10.4867
129 S = 10.3600
130 Cl = 12.9676
131 Ar = 15.7596
132 K = 4.3407
133 Ca = 6.1132
134 Sc = 6.5615
135 Ti = 6.8281
136 V = 6.7462
137 Cr = 6.7665
138 Mn = 7.4340
139 Fe = 7.9024
140 Co = 7.8810
141 Ni = 7.6398
142 Cu = 7.7264
143 Zn = 9.3942
144 Ga = 5.9993
145 Ge = 7.8994
146 As = 9.7886
147 Se = 9.7524
148 Br = 11.8138
149 Kr = 13.9996
150 Rb = 4.1771
151 Sr = 5.6949
152 Y = 6.2171
153 Zr = 6.6339
154 Nb = 6.7589
155 Mo = 7.0924
156 Tc = 7.28
157 Ru = 7.3605
158 Rh = 7.4589
159 Pd = 8.3369
160 Ag = 7.5762
161 Cd = 8.9938
162 In = 5.7864
163 Sn = 7.3439
164 Sb = 8.6084
165 Te = 9.0096
166 I = 10.4513
167 Xe = 12.1298
168 Cs = 3.8939
169 Ba = 5.2117
170 La = 5.5769
171 Ce = 5.5387
172 Pr = 5.473
173 Nd = 5.5250
174 Pm = 5.582
175 Sm = 5.6436
176 Eu = 5.6704
177 Gd = 6.1501
178 Tb = 5.8638
179 Dy = 5.9389
180 Ho = 6.0215
181 Er = 6.1077
182 Tm = 6.1843
183 Yb = 6.2542
184 Lu = 5.4259
185 Hf = 6.8251
186 Ta = 7.5496
187 W = 7.8640
188 Re = 7.8335
189 Os = 8.4382
190 Ir = 8.9670
191 Pt = 8.9587
192 Au = 9.2255
193 Hg = 10.4375
194 Tl = 6.1082
195 Pb = 7.4167
196 Bi = 7.2856
197 Po = 8.417
198% At = ?
199 Rn = 10.7485
200 Fr = 4.0727
201 Ra = 5.2784
202 Ac = 5.17
203 Th = 6.3067
204 Pa = 5.89
205 U = 6.1941
206 Np = 6.2657
207 Pu = 6.0262
208 Am = 5.9738
209 Cm = 5.9915
210 Bk = 6.1979
211 Cf = 6.2817
212 Es = 6.42
213 Fm = 6.50
214 Md = 6.58
215 No = 6.65
216 Lr = 4.9
217 Rf = 6.0
218 )
219 atomic_radius: (
220 unit = angstrom
221 H = 0.30
222 He = 0.93
223 Li = 1.52
224 Be = 1.12
225 B = 0.88
226 C = 0.77
227 N = 0.70
228 O = 0.66
229 F = 0.64
230 Ne = 1.31
231 Na = 1.86
232 Mg = 1.60
233 Al = 1.43
234 Si = 1.17
235 P = 1.10
236 S = 1.04
237 Cl = 0.99
238 Ar = 1.74
239 K = 2.31
240 Ca = 1.97
241 Sc = 1.60
242 Ti = 1.46
243 V = 1.31
244 Cr = 1.25
245 Mn = 1.29
246 Fe = 1.26
247 Co = 1.25
248 Ni = 1.24
249 Cu = 1.20
250 Zn = 1.33
251 Ga = 1.22
252 Ge = 1.22
253 As = 1.21
254 Se = 1.17
255 Br = 1.14
256 Kr = 1.89
257 Rb = 2.44
258 Sr = 2.15
259 Y = 1.62
260 Zr = 1.48
261 Nb = 1.48
262 Mo = 1.47
263 Tc = 1.47
264 Ru = 1.46
265 Rh = 1.45
266 Pd = 1.44
267 Ag = 1.53
268 Cd = 1.48
269 In = 1.44
270 Sn = 1.40
271 Sb = 1.41
272 Te = 1.37
273 I = 1.33
274 Xe = 2.09
275 Cs = 2.62
276 Ba = 2.17
277 La = 1.69
278 Ce = 0
279 Pr = 0
280 Nd = 0
281 Pm = 0
282 Sm = 0
283 Eu = 0
284 Gd = 0
285 Tb = 0
286 Dy = 0
287 Ho = 0
288 Er = 0
289 Tm = 0
290 Yb = 0
291 Lu = 0
292 Hf = 1.65
293 Ta = 1.62
294 W = 1.60
295 Re = 1.56
296 Os = 1.52
297 Ir = 1.48
298 Pt = 1.45
299 Au = 1.50
300 Hg = 1.49
301 Tl = 1.48
302 Pb = 1.75
303 Bi = 1.46
304 Po = 1.40
305 At = 1.40
306 Rn = 2.14
307 Fr = 2.70
308 Ra = 2.20
309 Ac = 0
310 Th = 0
311 Pa = 0
312 U = 0
313 Np = 0
314 Pu = 0
315 Am = 0
316 Cm = 0
317 Bk = 0
318 Cf = 0
319 Es = 0
320 Fm = 0
321 Md = 0
322 No = 0
323 Lr = 0
324 Rf = 0
325 Ha = 0
326 )
327 vdw_radius: (
328 unit = angstrom
329 H = 1.20
330 He = 1.20
331 Li = 1.37
332 Be = 1.45
333 B = 1.45
334 C = 1.50
335 N = 1.50
336 O = 1.40
337 F = 1.35
338 Ne = 1.30
339 Na = 1.57
340 Mg = 1.36
341 Al = 1.24
342 Si = 2.10
343 P = 1.80
344 S = 1.75
345 Cl = 1.70
346 Ar = 0
347 K = 0
348 Ca = 0
349 Sc = 0
350 Ti = 0
351 V = 0
352 Cr = 0
353 Mn = 0
354 Fe = 0
355 Co = 0
356 Ni = 0
357 Cu = 0
358 Zn = 0
359 Ga = 0
360 Ge = 0
361 As = 0
362 Se = 0
363 Br = 2.30
364 Kr = 0
365 Rb = 0
366 Sr = 0
367 Y = 0
368 Zr = 0
369 Nb = 0
370 Mo = 0
371 Tc = 0
372 Ru = 0
373 Rh = 0
374 Pd = 0
375 Ag = 0
376 Cd = 0
377 In = 0
378 Sn = 2.15
379 Sb = 0
380 Te = 0
381 I = 2.15
382 Xe = 0
383 Cs = 0
384 Ba = 0
385 La = 0
386 Ce = 0
387 Pr = 0
388 Nd = 0
389 Pm = 0
390 Sm = 0
391 Eu = 0
392 Gd = 0
393 Tb = 0
394 Dy = 0
395 Ho = 0
396 Er = 0
397 Tm = 0
398 Yb = 0
399 Lu = 0
400 Hf = 0
401 Ta = 0
402 W = 0
403 Re = 0
404 Os = 0
405 Ir = 0
406 Pt = 0
407 Au = 0
408 Hg = 0
409 Tl = 0
410 Pb = 0
411 Bi = 0
412 Po = 0
413 At = 0
414 Rn = 0
415 Fr = 0
416 Ra = 0
417 Ac = 0
418 Th = 0
419 Pa = 0
420 U = 0
421 Np = 0
422 Pu = 0
423 Am = 0
424 Cm = 0
425 Bk = 0
426 Cf = 0
427 Es = 0
428 Fm = 0
429 Md = 0
430 No = 0
431 Lr = 0
432 Rf = 0
433 Ha = 0
434 )
435 bragg_radius: (
436 unit = angstrom
437 H = 0.25
438 He = 0.20
439 Li = 1.45
440 Be = 1.05
441 B = 0.85
442 C = 0.70
443 N = 0.65
444 O = 0.60
445 F = 0.50
446 Ne = 0.45
447 Na = 1.80
448 Mg = 1.50
449 Al = 1.25
450 Si = 1.10
451 P = 1.00
452 S = 1.00
453 Cl = 1.00
454 Ar = 1.00
455 K = 2.20
456 Ca = 1.80
457 Sc = 1.60
458 Ti = 1.40
459 V = 1.35
460 Cr = 1.40
461 Mn = 1.40
462 Fe = 1.40
463 Co = 1.35
464 Ni = 1.35
465 Cu = 1.35
466 Zn = 1.35
467 Ga = 1.30
468 Ge = 1.25
469 As = 1.15
470 Se = 1.15
471 Br = 1.15
472 Kr = 0.00
473 Rb = 2.35
474 Sr = 2.00
475 Y = 1.80
476 Zr = 1.55
477 Nb = 1.45
478 Mo = 1.45
479 Tc = 1.35
480 Ru = 1.30
481 Rh = 1.35
482 Pd = 1.40
483 Ag = 1.60
484 Cd = 1.55
485 In = 1.55
486 Sn = 1.45
487 Sb = 1.45
488 Te = 1.40
489 I = 1.40
490 Xe = 0.00
491 Cs = 2.60
492 Ba = 2.15
493 La = 1.95
494 Ce = 1.85
495 Pr = 1.85
496 Nd = 1.85
497 Pm = 1.85
498 Sm = 1.85
499 Eu = 1.85
500 Gd = 1.80
501 Tb = 1.75
502 Dy = 1.75
503 Ho = 1.75
504 Er = 1.75
505 Tm = 1.75
506 Yb = 1.75
507 Lu = 1.75
508 Hf = 1.55
509 Ta = 1.45
510 W = 1.35
511 Re = 1.35
512 Os = 1.30
513 Ir = 1.35
514 Pt = 1.35
515 Au = 1.35
516 Hg = 1.50
517 Tl = 1.90
518 Pb = 1.80
519 Bi = 1.60
520 Po = 1.90
521 At = 0.00
522 Rn = 0.00
523 Fr = 0.00
524 Ra = 2.15
525 Ac = 1.95
526 Th = 1.80
527 Pa = 1.80
528 U = 1.75
529 Np = 1.75
530 Pu = 1.75
531 Am = 1.75
532 Cm = 0.00
533 Bk = 0.00
534 Cf = 0.00
535 Es = 0.00
536 Fm = 0.00
537 Md = 0.00
538 No = 0.00
539 Lr = 0.00
540 Rf = 0.00
541 Ha = 0.00
542 )
543 maxprob_radius: (
544 unit = bohr
545 H = 1.0000
546 He = 0.5882
547 Li = 3.0769
548 Be = 2.0513
549 B = 1.5385
550 C = 1.2308
551 N = 1.0256
552 O = 0.8791
553 F = 0.7692
554 Ne = 0.6838
555 Na = 4.0909
556 Mg = 3.1579
557 Al = 2.5714
558 Si = 2.1687
559 P = 1.8750
560 S = 1.6514
561 Cl = 1.4754
562 Ar = 1.3333
563 K = 0
564 Ca = 0
565 Sc = 0
566 Ti = 0
567 V = 0
568 Cr = 0
569 Mn = 0
570 Fe = 0
571 Co = 0
572 Ni = 0
573 Cu = 0
574 Zn = 0
575 Ga = 0
576 Ge = 0
577 As = 0
578 Se = 0
579 Br = 0
580 Kr = 0
581 Rb = 0
582 Sr = 0
583 Y = 0
584 Zr = 0
585 Nb = 0
586 Mo = 0
587 Tc = 0
588 Ru = 0
589 Rh = 0
590 Pd = 0
591 Ag = 0
592 Cd = 0
593 In = 0
594 Sn = 0
595 Sb = 0
596 Te = 0
597 I = 0
598 Xe = 0
599 Cs = 0
600 Ba = 0
601 La = 0
602 Ce = 0
603 Pr = 0
604 Nd = 0
605 Pm = 0
606 Sm = 0
607 Eu = 0
608 Gd = 0
609 Tb = 0
610 Dy = 0
611 Ho = 0
612 Er = 0
613 Tm = 0
614 Yb = 0
615 Lu = 0
616 Hf = 0
617 Ta = 0
618 W = 0
619 Re = 0
620 Os = 0
621 Ir = 0
622 Pt = 0
623 Au = 0
624 Hg = 0
625 Tl = 0
626 Pb = 0
627 Bi = 0
628 Po = 0
629 At = 0
630 Rn = 0
631 Fr = 0
632 Ra = 0
633 Ac = 0
634 Th = 0
635 Pa = 0
636 U = 0
637 Np = 0
638 Pu = 0
639 Am = 0
640 Cm = 0
641 Bk = 0
642 Cf = 0
643 Es = 0
644 Fm = 0
645 Md = 0
646 No = 0
647 Lr = 0
648 Rf = 0
649 Ha = 0
650 )
651 rgb: (
652 default = [ 0.6 0.6 0.6 ]
653 H = [ 0.95 0.95 0.95 ]
654 C = [ 0.30 0.95 1.00 ]
655 N = [ 0.15 0.15 0.98 ]
656 O = [ 0.98 0.00 0.00 ]
657 F = [ 0.00 0.90 0.00 ]
658 Na = [ 0.55 0.60 0.60 ]
659 Mg = [ 0.55 0.60 0.60 ]
660 Al = [ 0.55 0.60 0.60 ]
661 Si = [ 0.90 0.70 0.10 ]
662 P = [ 0.90 0.20 0.70 ]
663 S = [ 0.90 0.90 0.00 ]
664 Cl = [ 0.00 0.90 0.00 ]
665 K = [ 0.55 0.60 0.60 ]
666 Ca = [ 0.55 0.60 0.60 ]
667 Mn = [ 0.90 0.40 0.40 ]
668 Fe = [ 0.90 0.25 0.10 ]
669 Co = [ 0.55 0.60 0.60 ]
670 Ni = [ 0.55 0.60 0.60 ]
671 Cu = [ 0.80 0.20 0.15 ]
672 Zn = [ 0.90 0.40 0.40 ]
673 Br = [ 0.90 0.00 0.90 ]
674 Rb = [ 0.55 0.60 0.60 ]
675 I = [ 0.90 0.00 0.90 ]
676 Pt = [ 0.90 0.25 0.10 ]
677 Hg = [ 0.55 0.60 0.60 ]
678 La = [ 0.55 0.60 0.60 ]
679 Ce = [ 0.55 0.60 0.60 ]
680 Pr = [ 0.55 0.60 0.60 ]
681 Nd = [ 0.55 0.60 0.60 ]
682 Pm = [ 0.55 0.60 0.60 ]
683 Sm = [ 0.55 0.60 0.60 ]
684 Eu = [ 0.55 0.60 0.60 ]
685 Gd = [ 0.55 0.60 0.60 ]
686 Tb = [ 0.55 0.60 0.60 ]
687 Dy = [ 0.55 0.60 0.60 ]
688 Ho = [ 0.55 0.60 0.60 ]
689 Er = [ 0.55 0.60 0.60 ]
690 Tm = [ 0.55 0.60 0.60 ]
691 Yb = [ 0.55 0.60 0.60 ]
692 Lu = [ 0.55 0.60 0.60 ]
693 Tl = [ 0.55 0.60 0.60 ]
694 X = [ 0.00 0.60 0.60 ]
695 Sn = [ 0.00 0.60 0.60 ]
696 )
697)
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