394:
451:
249:
calculations, such as those with one or three electrons in two pi-electron molecular orbitals while retaining the degeneracy of the orbitals. This wave function is essentially a two-determinant function, rather than the one-determinant function of the restricted
Hartree–Fock method.
307:
Goodgame MM, Goddard WA (February 1985), "Modified generalized valence-bond method: A simple correction for the electron correlation missing in generalized valence-bond wave functions; Prediction of double-well states for Cr2 and Mo2",
353:
Muller, Richard P.; Langlois, Jean-Marc; Ringnalda, Murco N.; Friesner, Richard A.; Goddard, William A. (1994), "A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions",
229:, is used to describe every electron pair in a molecule. The orbitals for each electron pair are expanded in terms of the full basis set and are non-orthogonal. Orbitals from different pairs are forced to be
176:
492:
293:
76:
169:
267:
Goddard, W. A., Dunning, T. H., Hunt, W. J. and Hay, P. J. (1973), "Generalized valence bond description of bonding in low-lying states of molecules",
64:
98:
60:
152:
110:
106:
516:
162:
485:
80:
435:
526:
521:
478:
114:
144:
218:
34:
233:- the strong orthogonality condition. This condition simplifies the calculation but can lead to some difficulties.
226:
202:
140:
128:
42:
511:
121:
91:
68:
401:
136:
49:
56:
310:
206:
102:
428:
363:
319:
19:
198:
84:
27:
458:
421:
335:
287:
222:
462:
405:
246:
371:
327:
276:
148:
393:
72:
367:
323:
505:
132:
242:
331:
230:
339:
280:
450:
375:
245:, can also be used to do a variety of restricted open-shell
466:
409:
201:
that uses flexible orbitals in the general way used by
486:
429:
170:
8:
292:: CS1 maint: multiple names: authors list (
205:. The method was developed by the group of
77:Multi-configurational self-consistent field
493:
479:
436:
422:
177:
163:
15:
241:GVB code in some programs, particularly
99:Time-dependent density functional theory
61:Semi-empirical quantum chemistry methods
259:
120:
90:
48:
26:
18:
285:
111:Linearized augmented-plane-wave method
107:Orbital-free density functional theory
7:
447:
445:
390:
388:
81:Quantum chemistry composite methods
465:. You can help Knowledge (XXG) by
408:. You can help Knowledge (XXG) by
65:Møller–Plesset perturbation theory
14:
449:
392:
356:The Journal of Chemical Physics
115:Projector augmented wave method
1:
269:Accounts of Chemical Research
153:Korringa–Kohn–Rostoker method
517:Electronic structure methods
145:Empty lattice approximation
543:
444:
387:
332:10.1103/PhysRevLett.54.661
227:Modern valence bond theory
203:modern valence bond theory
129:Nearly free electron model
43:Modern valence bond theory
122:Electronic band structure
92:Density functional theory
69:Configuration interaction
402:condensed matter physics
191:generalized valence bond
137:Muffin-tin approximation
50:Molecular orbital theory
39:Generalized valence bond
527:Quantum chemistry stubs
311:Physical Review Letters
207:William A. Goddard, III
141:k·p perturbation theory
522:Condensed matter stubs
461:-related article is a
404:-related article is a
219:Coulson–Fischer theory
35:Coulson–Fischer theory
20:Electronic structure
368:1994JChPh.100.1226M
324:1985PhRvL..54..661G
281:10.1021/ar50071a002
199:valence bond theory
85:Quantum Monte Carlo
57:Hartree–Fock method
28:Valence bond theory
103:Thomas–Fermi model
474:
473:
459:quantum chemistry
417:
416:
223:hydrogen molecule
197:) is a method in
187:
186:
534:
512:Chemical bonding
495:
488:
481:
453:
446:
438:
431:
424:
396:
389:
379:
378:
376:10.1063/1.466653
350:
344:
343:
304:
298:
297:
291:
283:
264:
217:The generalized
179:
172:
165:
149:GW approximation
16:
542:
541:
537:
536:
535:
533:
532:
531:
502:
501:
500:
499:
443:
442:
385:
383:
382:
352:
351:
347:
306:
305:
301:
284:
266:
265:
261:
256:
239:
225:, discussed in
215:
183:
151:
147:
143:
139:
135:
131:
113:
109:
105:
101:
83:
79:
75:
73:Coupled cluster
71:
67:
63:
59:
41:
37:
12:
11:
5:
540:
538:
530:
529:
524:
519:
514:
504:
503:
498:
497:
490:
483:
475:
472:
471:
454:
441:
440:
433:
426:
418:
415:
414:
397:
381:
380:
345:
318:(7): 661–664,
299:
258:
257:
255:
252:
238:
235:
214:
211:
185:
184:
182:
181:
174:
167:
159:
156:
155:
125:
124:
118:
117:
95:
94:
88:
87:
53:
52:
46:
45:
31:
30:
24:
23:
13:
10:
9:
6:
4:
3:
2:
539:
528:
525:
523:
520:
518:
515:
513:
510:
509:
507:
496:
491:
489:
484:
482:
477:
476:
470:
468:
464:
460:
455:
452:
448:
439:
434:
432:
427:
425:
420:
419:
413:
411:
407:
403:
398:
395:
391:
386:
377:
373:
369:
365:
361:
357:
349:
346:
341:
337:
333:
329:
325:
321:
317:
313:
312:
303:
300:
295:
289:
282:
278:
274:
270:
263:
260:
253:
251:
248:
244:
236:
234:
232:
228:
224:
220:
212:
210:
209:around 1970.
208:
204:
200:
196:
192:
180:
175:
173:
168:
166:
161:
160:
158:
157:
154:
150:
146:
142:
138:
134:
133:Tight binding
130:
127:
126:
123:
119:
116:
112:
108:
104:
100:
97:
96:
93:
89:
86:
82:
78:
74:
70:
66:
62:
58:
55:
54:
51:
47:
44:
40:
36:
33:
32:
29:
25:
21:
17:
467:expanding it
456:
410:expanding it
399:
384:
359:
355:
348:
315:
309:
302:
272:
268:
262:
247:Hartree–Fock
240:
237:Calculations
216:
194:
190:
188:
38:
362:(2): 1226,
275:(11): 368,
243:GAMESS (US)
506:Categories
254:References
231:orthogonal
340:10031583
288:citation
221:for the
364:Bibcode
320:Bibcode
22:methods
338:
213:Theory
457:This
400:This
463:stub
406:stub
336:PMID
294:link
189:The
372:doi
360:100
328:doi
277:doi
195:GVB
508::
370:,
358:,
334:,
326:,
316:54
314:,
290:}}
286:{{
271:,
494:e
487:t
480:v
469:.
437:e
430:t
423:v
412:.
374::
366::
342:.
330::
322::
296:)
279::
273:6
193:(
178:e
171:t
164:v
Text is available under the Creative Commons Attribution-ShareAlike License. Additional terms may apply.