±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1814  |  »Ø¸´: 16

boylc789

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÌÖÂÛ¡¿¾Ö²¿ÓÅ»¯£¬¹Ì¶¨²»ÁËÔ­×Ó

opt=z-matrix
×ø±êÓõÄÊǵѿ¨¶û×ø±ê
C -1
O-1
C 0
¡£¡£¡£

µ«ÊÇ¿´½á¹¹Ê±¶³½áµÄÔ­×Ó×ø±ê£¬Î»ÖñäÁË
²»ÖªµÀÊÇÔõû»ØÊÂ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-12-22 10:00:28
ÒýÓûØÌû:
Originally posted by boylc789 at 2010-12-17 11:18:51:
opt=z-matrix
×ø±êÓõÄÊǵѿ¨¶û×ø±ê
C -1
O-1
C 0
¡£¡£¡£

µ«ÊÇ¿´½á¹¹Ê±¶³½áµÄÔ­×Ó×ø±ê£¬Î»ÖñäÁË
²»ÖªµÀÊÇÔõû»ØÊÂ

ÔÚÎÒµÄÓ¡ÏóÖкÃÏñÖ»ÓÐÄÚ×ø±ê²Å¿ÉÒÔ¾Ö²¿ÓÅ»¯°É£¡
2Â¥2010-12-17 11:46:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by hustyh0801 at 2010-12-17 11:46:42:

ÔÚÎÒµÄÓ¡ÏóÖкÃÏñÖ»ÓÐÄÚ×ø±ê²Å¿ÉÒÔ¾Ö²¿ÓÅ»¯°É£¡

ÎÒ¿´ÆäËûÈË˵µÄÓÃfrozen -1¿ÉÒÔ¶³½áµÄ£¬¶øÇÒgvÀïÒ²ÌṩÕâһѡÏî
3Â¥2010-12-17 11:53:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by boylc789 at 2010-12-17 11:53:28:

ÎÒ¿´ÆäËûÈË˵µÄÓÃfrozen -1¿ÉÒÔ¶³½áµÄ£¬¶øÇÒgvÀïÒ²ÌṩÕâһѡÏî

ÎÒ»¹Êǽ¨ÒéÓÃÄÚ×ø±êÊÔÏ¡£
4Â¥2010-12-17 12:01:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ÍòÄÜÕý½â£¡ 2010-12-22 10:00:17
¼ì²éÄãµÄÊäÈëÎļþ¡£¡£¡£¡£¿´ÊÖ²á
5Â¥2010-12-17 12:36:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by manson1998 at 2010-12-17 12:36:49:
¼ì²éÄãµÄÊäÈëÎļþ¡£¡£¡£¡£¿´ÊÖ²á

ÊäÈëÎļþû´í£¬ÎÒµÄÌåϵ̫´ó£¬1000¸öÔ­×Ó
ÊÖ²áÊÇmodredundant
ÕâÑùÉèÌ«Âé·³
6Â¥2010-12-17 12:50:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by hustyh0801 at 2010-12-17 12:01:18:

ÎÒ»¹Êǽ¨ÒéÓÃÄÚ×ø±êÊÔÏ¡£

ÄãµÄÒâ˼ÊÇmodredundant£¿
7Â¥2010-12-17 12:50:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
boylc789(½ð±Ò+2):лл»ØÌû~~ 2010-12-17 15:27:13
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-12-22 10:00:00
ÒýÓûØÌû:
Originally posted by boylc789 at 2010-12-17 11:18:51:
opt=z-matrix
×ø±êÓõÄÊǵѿ¨¶û×ø±ê
C -1
O-1
C 0
¡£¡£¡£

µ«ÊÇ¿´½á¹¹Ê±¶³½áµÄÔ­×Ó×ø±ê£¬Î»ÖñäÁË
²»ÖªµÀÊÇÔõû»ØÊÂ

½öÓÃ-1ËäÈ»¿ÉÒԹ̶¨Ô­×Ó£¬µ«GSΪÁË·ÖÎö¶Ô³ÆÐÔ£¬È´»áŲ¶¯×ø±êϵ£¬½«ÄãµÄ·Ö×ÓÖ÷Æ½ÃæÓÉÊäÈëµÄxy¸ÄÔÚxz½øÐУ¬ËùÒÔλÖñäÁË£¬µ«½á¹û»¹ÊDz¿·ÖÓÅ»¯µÄ¡£Ö»ÓмÓÁËnosymm¹Ø¼ü´Ê£¬²Å²»»áŲ¶¯×ø±ê°´ÄãµÄ°²ÅÅËã¡£µ«ÄãµÄ·Ö×Ӵ󣬼Ónosymm»áÔö´ó¼ÆËãÁ¿¡£
8Â¥2010-12-17 15:05:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by zhou2009 at 2010-12-17 15:05:33:


½öÓÃ-1ËäÈ»¿ÉÒԹ̶¨Ô­×Ó£¬µ«GSΪÁË·ÖÎö¶Ô³ÆÐÔ£¬È´»áŲ¶¯×ø±êϵ£¬½«ÄãµÄ·Ö×ÓÖ÷Æ½ÃæÓÉÊäÈëµÄxy¸ÄÔÚxz½øÐУ¬ËùÒÔλÖñäÁË£¬µ«½á¹û»¹ÊDz¿·ÖÓÅ»¯µÄ¡£Ö»ÓмÓÁËnosymm¹Ø¼ü´Ê£¬²Å²»»áŲ¶¯×ø±ê°´ÄãµÄ°²ÅÅËã¡£µ«ÄãµÄ·Ö×Ó ...

·ÖÎöµÄ±È½ÏÓеÀÀí£¬µ«ÊÇÎÒ¾õµÃÎÒÕâ¸ö²»ÊÇÕâ¸öÔ­Òò
Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.272
TrRot=  0.000006  0.000045 -0.000148  0.313378 -0.000001 -0.313378
MatCor failed.
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       37.57900   1.51642   0.00000   0.00625   0.00626  37.58526
    Y1       17.84251  -1.42505   0.00000  -0.00741  -0.00740  17.83511
    Z1       14.24996   1.25329   0.00000   0.00699   0.00689  14.25685
    X2       37.57900   0.00116   0.00000  -0.00001  -0.00001  37.57899
    Y2       16.76023   0.14373   0.00000   0.00115   0.00116  16.76140
    Z2       16.76023   0.14363   0.00000   0.00131   0.00121  16.76144
    X3       36.28628   0.01445   0.00000   0.00012   0.00012  36.28640
    Y3       21.82588  -0.06877   0.00000  -0.00056  -0.00055  21.82533
    Z3       21.82588  -0.06878   0.00000  -0.00041  -0.00051  21.82537
    X4       37.57900  -0.00078   0.00000   0.00000   0.00000  37.57900
    Y4       18.78950   0.06728   0.00000   0.00049   0.00050  18.79000
    Z4       18.78950   0.06735   0.00000   0.00065   0.00055  18.79005
    X5       35.52719   0.04866   0.00000   0.00038   0.00038  35.52756
    Y5       19.85674  -0.03941   0.00000  -0.00032  -0.00031  19.85644
    Z5       19.85674  -0.03940   0.00000  -0.00021  -0.00031  19.85643
    X6       33.46786  -0.06602   0.00000  -0.00051  -0.00051  33.46735
Õâ¸öµØ·½¶¼±äÁË£¬Ã¿Ò»¸öxyz¶¼±äÁË£¬±äµÃ·ù¶ÈÓ¦¸Ã²»ÊǺܴó
9Â¥2010-12-17 15:26:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
boylc789(½ð±Ò+2): 2010-12-17 18:24:09
Êǵģ¬GSΪÁË·ÖÎö¶Ô³ÆÐÔ£¬²»µ«»áŲ¶¯×ø±êϵ£¬»¹»áÖØÐÂÑ¡Ôñ·Ö×ÓµçºÉ·Ö²¼µÄÖÐÐÄ£¬Íü¼Ç˵ÁË¡£
10Â¥2010-12-17 17:35:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by zhou2009 at 2010-12-17 17:35:11:
Êǵģ¬GSΪÁË·ÖÎö¶Ô³ÆÐÔ£¬²»µ«»áŲ¶¯×ø±êϵ£¬»¹»áÖØÐÂÑ¡Ôñ·Ö×ÓµçºÉ·Ö²¼µÄÖÐÐÄ£¬Íü¼Ç˵ÁË¡£

µ«ÎÒÕâ¸ögvÀï¶Á³öµÄÊÇC1Ⱥ£¬²»ÖªµÀÄã˵µÄ¶Ô³ÆÐÔÖ¸µÄÊÇÄÄÒ»¸ö£¬Õâ¸öxrd·ÖÎöÊǾßÓÐfm3m¿Õ¼äµãȺ
ÁíÍâÓÃmodrudunt¿ÉÒԹ̶¨×¡Ô­×ÓÂð£¿
11Â¥2010-12-17 18:22:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng

гæ (СÓÐÃûÆø)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-12-22 09:59:30
ÒýÓûØÌû:
Originally posted by boylc789 at 2010-12-17 11:18:51:
opt=z-matrix
×ø±êÓõÄÊǵѿ¨¶û×ø±ê
C -1
O-1
C 0
¡£¡£¡£

µ«ÊÇ¿´½á¹¹Ê±¶³½áµÄÔ­×Ó×ø±ê£¬Î»ÖñäÁË
²»ÖªµÀÊÇÔõû»ØÊÂ

¿ÉÒÔÕâÑù°É ¼ÙÈç¹Ì¶¨µÄÊǼü³¤B2

# opt=z-matrix b3lyp/3-21g

title

0 1
C
C B1
C B2 A1
C B3 A2 D1

B1
B3
A1
A2
D1
constants:
B2=...
12Â¥2010-12-18 11:06:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ludeng at 2010-12-18 11:06:57:



¿ÉÒÔÕâÑù°É ¼ÙÈç¹Ì¶¨µÄÊǼü³¤B2

# opt=z-matrix b3lyp/3-21g

title

0 1
C
C B1
C B2 A1
C B3 A2 D1

B1
B3
A1
A2
D1
constants:
B2=...

Ô­×ÓÌ«¶à£¬ÕâÑùÒ»¸ö¸öÊÖ¶¯ÉèµÄÌ«Âé·³ÁË1000¸öÔ­×Ó£¬µ«ÊDz»ÖªµÀÈçºÎÄܼõС±äÁ¿£¬ÓÃÄÚ×ø±ê£¬·Ö×Ó¶Ô³ÆÐԺܺÃ
13Â¥2010-12-18 19:01:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhengwl350

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-12-22 09:59:10
ÒýÓûØÌû:
Originally posted by boylc789 at 2010-12-17 11:18:51:
opt=z-matrix
×ø±êÓõÄÊǵѿ¨¶û×ø±ê
C -1
O-1
C 0
¡£¡£¡£

µ«ÊÇ¿´½á¹¹Ê±¶³½áµÄÔ­×Ó×ø±ê£¬Î»ÖñäÁË
²»ÖªµÀÊÇÔõû»ØÊÂ

¿ÉÒÔͨ¹ýÖ±½Ç×ø±êÐÎʽ£¬¹Ì¶¨²¿·ÖÔ­×Ó½øÐÐÓÅ»¯£¬¿´Ò»ÏÂg09 ÊÖ²áÖÐopt¹Ø¼ü´ÊÖеIJ¿·ÖÓÅ»¯¡£
14Â¥2010-12-20 21:50:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÔóÈó¶«·½

½ð³æ (ÕýʽдÊÖ)


¡ï
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2010-12-22 09:58:59
GSÔÚ×ö¼ÆËãµÄʱºò£¬ÎªÁ˼õС¼ÆËãÁ¿£¬»áѰÕÒ¶Ô³ÆÐÔºÍѡȡÄÜʹÌåϵËùÓÐÔ­×Ó×ø±ê´ïµ½×î¼ò½àµÄ×ø±êÔ­µãºÍ×ø±êϵ£¬×ø±êÔ­µãÊÇѡȡÔÚÌåϵµÄµçºÉ·Ö²¼ÖÐÐÄ£¬Ò²¾ÍÊÇCharge distribution center¡£
15Â¥2010-12-21 20:41:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

4010808

ľ³æ (СÓÐÃûÆø)


7Â¥Õý½â
16Â¥2010-12-21 22:37:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by ÔóÈó¶«·½ at 2010-12-21 20:41:11:
GSÔÚ×ö¼ÆËãµÄʱºò£¬ÎªÁ˼õС¼ÆËãÁ¿£¬»áѰÕÒ¶Ô³ÆÐÔºÍѡȡÄÜʹÌåϵËùÓÐÔ­×Ó×ø±ê´ïµ½×î¼ò½àµÄ×ø±êÔ­µãºÍ×ø±êϵ£¬×ø±êÔ­µãÊÇѡȡÔÚÌåϵµÄµçºÉ·Ö²¼ÖÐÐÄ£¬Ò²¾ÍÊÇCharge distribution center¡£

лл
17Â¥2010-12-22 22:27:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ boylc789 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÖÕ²»ËÆ´Óǰ 2026-04-05 3/150 2026-04-05 22:23 by hemengdong
[¿¼ÑÐ] 327Çóµ÷¼Á +4 ʰ¹âÈÎȾ 2026-04-05 4/200 2026-04-05 20:16 by ÄϺ½~ÍòÀÏʦ
[¿¼ÑÐ] 22408 ×Ü·Ö320£¬Ò»ÆªÂÛÎĶþ×÷£¬Á½¸ö¹úÈý£¬Çóµ÷¼Á +3 Leomulufu 2026-04-04 5/250 2026-04-05 19:04 by chongya
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +17 С»ÆÑ¼±¦ 2026-03-30 17/850 2026-04-05 12:03 by Äþܰ¹þ¹þ
[¿¼ÑÐ] 11408,335·Ö£¬±¾¿Æ211£¬Çóµ÷¼Á£¬¿Éתרҵ +5 öùÀæ´óöùÓã 2026-04-03 5/250 2026-04-04 22:49 by chongya
[¿¼ÑÐ] 085602 ÕÒµ÷¼Á +4 ÄæÊ±Õë¿ìÀÖ 2026-04-02 4/200 2026-04-04 19:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +3 ffyyu 2026-04-02 3/150 2026-04-04 19:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ»¯Ñ§¹¤³Ì323·ÖÇóµ÷¼Á +4 »¯¹¤×¨Ë¶323·Ö 2026-04-03 6/300 2026-04-03 22:12 by dongzh2009
[¿¼ÑÐ] ÊÞÒ½µ÷¼Á +3 wh119216 2026-04-02 3/150 2026-04-03 19:34 by zrongyan
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤µ÷¼ÁÒ»Ö¾Ô¸´óÁ¬º£ÊÂ085600£¬349 +11 ³ÔµÄ²»ÉÙ 2026-03-30 11/550 2026-04-03 18:05 by Jimmyandyou
[¿¼ÑÐ] 338Çóµ÷¼Á +7 êɹ¦? 2026-04-03 7/350 2026-04-03 16:46 by wxiongid
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ£¬080500ѧ˶£¬317·Ö£¬Çóµ÷¼Á +13 s1145 2026-03-31 15/750 2026-04-03 11:44 by msi123
[¿¼ÑÐ] 286Çóµ÷¼Á +7 Faune 2026-03-30 7/350 2026-04-03 10:14 by linyelide
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +5 À¶¼ãƬ 2026-04-02 6/300 2026-04-02 21:37 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»´ó²ÄÁÏѧ˶£¨Ó¢Ò»Êý¶þ£©347£¬Çóµ÷¼Áµ½¸ß·Ö×Ó/²ÄÁÏÏà¹Ø×¨Òµ +7 zju51 2026-03-31 9/450 2026-04-01 19:35 by CFQZAFU
[¿¼ÑÐ] 265Çóµ÷¼Á +11 yelck 2026-04-01 12/600 2026-04-01 19:12 by 549790059
[¿¼ÑÐ] 322Çóµ÷¼Á +8 ÈýË®sss 2026-04-01 8/400 2026-04-01 10:19 by ÌÆãå¶ù
[¿¼ÑÐ] 358Çóµ÷¼Á +3 ÍõÏòÑô»¨ 2026-03-31 3/150 2026-04-01 09:56 by zzchen2000
[¿¼ÑÐ] ±§Ç¸ +3 ÌïºéÓÐ 2026-03-30 3/150 2026-03-30 19:11 by ÃÔºýCCPs
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û