20:
58:
method. The only differences are: 1) PM3 uses two
Gaussian functions for the core repulsion function, instead of the variable number used by AM1 (which uses between one and four Gaussians per element); 2) the numerical values of the parameters are different. The other differences lie in the
23:
Ball-and-stick model of the aplysin molecule, C15H19BrO. Colour code: Carbon, C: black
Hydrogen, H: white Bromine, Br: red-brown Oxygen, O: red Structure calculated with Spartan Student 4.1, using the PM3 semi-empirical method.
59:
philosophy and methodology used during the parameterization: whereas AM1 takes some of the parameter values from spectroscopical measurements, PM3 treats them as optimizable values.
469:
384:
Stewart, James J. P. (2004). "Optimization of parameters for semiempirical methods IV: Extension of MNDO, AM1, and PM3 to more main group elements".
36:
353:"Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi"
431:
Freire, Ricardo O.; Rocha, Gerd B.; Simas, Alfredo M. (2006). "Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)".
177:
119:
44:
280:
322:
Stewart, James J. P. (1989). "Optimization of parameters for semiempirical methods II. Applications".
440:
180:
program includes PM3tm with additional extensions for transition metals supporting calculations on
83:
62:
The method was developed by J. J. P. Stewart and first published in 1989. It is implemented in the
409:
372:
339:
310:
293:
Stewart, James J. P. (1989). "Optimization of parameters for semiempirical methods I. Method".
19:
401:
111:
40:
448:
393:
364:
331:
302:
115:
67:
444:
71:
55:
463:
413:
376:
343:
314:
276:. Many other elements, mostly metals, have been parameterized in subsequent work.
452:
95:
91:
66:
program (of which the older versions are public domain), along with the related
397:
273:
229:
225:
154:
125:
The original PM3 publication included parameters for the following elements:
241:
233:
221:
197:
99:
405:
368:
335:
306:
269:
253:
249:
193:
189:
185:
162:
146:
142:
134:
126:
265:
257:
245:
237:
181:
166:
150:
261:
213:
209:
205:
170:
158:
138:
130:
103:
352:
107:
79:
63:
18:
279:
A model for the PM3 calculation of lanthanide complexes, called
217:
201:
87:
75:
48:
54:
The PM3 method uses the same formalism and equations as the
43:calculation of molecular electronic structure in
82:methods, and in several other programs such as
8:
49:Neglect of Differential Diatomic Overlap
470:Semiempirical quantum chemistry methods
424:Encyclopedia of Computational Chemistry
7:
357:Journal of Computational Chemistry
14:
422:Stewart, J. J. P. (1998). "PM3".
16:Method in computational chemistry
176:The PM3 implementation in the
1:
386:Journal of Molecular Modeling
351:Stewart, James J. P. (1991).
453:10.1016/j.cplett.2006.04.103
486:
398:10.1007/s00894-004-0183-z
51:integral approximation.
433:Chemical Physics Letters
283:, was also introduced.
45:computational chemistry
47:. It is based on the
25:
420:For a recent review,
369:10.1002/jcc.540120306
336:10.1002/jcc.540100209
307:10.1002/jcc.540100208
22:
445:2006CPL...425..138F
33:Parametric Method 3
26:
477:
456:
439:(1–3): 138–141.
427:
417:
380:
347:
318:
485:
484:
480:
479:
478:
476:
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460:
459:
430:
421:
383:
350:
324:J. Comput. Chem
321:
295:J. Comput. Chem
292:
289:
39:method for the
17:
12:
11:
5:
483:
481:
473:
472:
462:
461:
458:
457:
428:
418:
381:
363:(3): 320–341.
348:
330:(2): 221–264.
319:
301:(2): 209–220.
288:
285:
37:semi-empirical
15:
13:
10:
9:
6:
4:
3:
2:
482:
471:
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450:
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438:
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425:
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411:
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403:
399:
395:
392:(2): 155–64.
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370:
366:
362:
358:
354:
349:
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175:
124:
61:
53:
32:
28:
27:
281:Sparkle/PM3
96:GAMESS (UK)
92:GAMESS (US)
287:References
100:PC GAMESS
464:Category
426:. Wiley.
414:11617476
406:14997367
377:94913344
344:98850840
315:36907984
112:ArgusLab
84:Gaussian
35:, is a
441:Bibcode
178:SPARTAN
120:SPARTAN
41:quantum
412:
404:
375:
342:
313:
272:, and
169:, and
118:, and
104:Chem3D
410:S2CID
373:S2CID
340:S2CID
311:S2CID
108:AMPAC
80:MINDO
64:MOPAC
31:, or
402:PMID
116:BOSS
88:CP2K
78:and
76:MNDO
449:doi
437:425
394:doi
365:doi
332:doi
303:doi
173:.
72:AM1
68:RM1
56:AM1
29:PM3
466::
447:.
435:.
408:.
400:.
390:10
388:.
371:.
361:12
359:.
355:.
338:.
328:10
326:.
309:.
299:10
297:.
274:Gd
270:Pt
268:,
266:Ir
264:,
262:Os
260:,
258:Re
256:,
252:,
250:Ta
248:,
246:Hf
244:,
242:Pd
240:,
238:Rh
236:,
234:Ru
232:,
230:Tc
228:,
226:Mo
224:,
222:Zr
220:,
218:Zn
216:,
214:Cu
212:,
210:Ni
208:,
206:Co
204:,
202:Fe
200:,
198:Mn
196:,
194:Cr
192:,
188:,
186:Ti
184:,
182:Ca
167:Br
165:,
163:Cl
161:,
157:,
153:,
151:Si
149:,
147:Al
145:,
141:,
137:,
133:,
129:,
122:.
114:,
110:,
106:,
102:,
98:,
94:,
90:,
86:,
74:,
70:,
455:.
451::
443::
416:.
396::
379:.
367::
346:.
334::
317:.
305::
254:W
190:V
171:I
159:S
155:P
143:F
139:O
135:N
131:C
127:H
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