24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1378  |  »Ø¸´: 9

qxd568910294

гæ (СÓÐÃûÆø)


[½»Á÷] turbomole¼ÆË㼤·¢Ì¬µÄƵÂʵÄʱºò³öÏÖÁËÐ鯵

ÓÃturbomole¼ÆË㼤·¢Ì¬µÄƵÂʵÄʱºò³öÏÖlÁË-160µÄÐ鯵,
  ·½·¨ºÍ»ù×éÊÇ£ºb3lyp  TZVP ¶Ô³ÆÐÔÊÇ£ºD2h
ÎÒ°Ñ»ù×é»»³ÉÁËSVPÀ´×ö»¹ÊÇÓÐÐ鯵¡£
ºóÀ´ÎÒ°ÑcontrolÎļþÖеÄ$scfiterlimit       30»»³ÉÁË$scfiterlimit       60»¹ÊÇÒ»ÑùµÄÓÐÐ鯵£¬°ÝÍи÷λ¸ßÊÖ°ï°ïæ°¡£¬Ò»Ö±×ö²»³öÀ´¡£Í·ÌÛ°¡¡¢¡¢¡¢¡¢¡¢¡¢
»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
¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+5, лл½»Á÷ 2013-04-05 20:31:38
ben_ladeng: ר¼Ò¿¼ºË 2013-04-05 22:28:27
qxd568910294: ½ð±Ò+5 2013-04-06 20:15:23
ÄãÓ¦¸ÃÊÇ֮ǰ·¢ÄǸöÌû×ӵģ¿
turbomole  ÖÐÓиöС¹¤¾ß¡£
½Ðvibration
ËüµÄ×÷ÓÃÈçÏÂ
distorts a molecule along a vibrational mode
Äã²»·ÁÊÔÊÔ
ÁíÍâÄØ
»¹ÓиöС¹¤¾ß
½Ð
screwer
ºÍÉÏÃæµÄ¹¦ÄÜÀàËÆ
ÄãÒ²¿ÉÒÔÊÔÊÔ

[ Last edited by ggdh on 2013-4-5 at 20:13 ]
2Â¥2013-04-05 20:11:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ben_ladeng: ½ð±Ò+2, лл½»Á÷ 2013-04-05 22:28:43
qxd568910294: ½ð±Ò+10 2013-04-06 20:15:13
ÒýÓûØÌû:
2Â¥: Originally posted by ggdh at 2013-04-05 20:11:55
ÄãÓ¦¸ÃÊÇ֮ǰ·¢ÄǸöÌû×ӵģ¿
turbomole  ÖÐÓиöС¹¤¾ß¡£
½Ðvibration
ËüµÄ×÷ÓÃÈçÏÂ
distorts a molecule along a vibrational mode
Äã²»·ÁÊÔÊÔ
ÁíÍâÄØ
»¹ÓиöС¹¤¾ß
½Ð
screwer
ºÍÉÏÃæµÄ¹¦ÄÜÀàËÆ
ÄãÒ²¿É ...

screwerºó¾ÍûÓжԳÆÐÔÁË£¬Õâ¸úÎÒÃÇÊÖ¶¯µ÷ÕûÐ鯵½á¹¹ÊÇÒ»ÑùµÄµÀÀí£¬Ö»ÊdzÌÐò»¯³ËÒÔ×ø±êÒò×ÓÁË£¬Â¥Ö÷ÏëÒª±£³ÖÔڸöԳÆÐÔÏÂÃæ½øÐÐÓÅ»¯£¬¿ÖžͲ»ÐÐÁË¡£
4Â¥2013-04-05 20:31:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ben_ladeng: ר¼Ò¿¼ºË 2013-04-05 22:28:50
ÒýÓûØÌû:
4Â¥: Originally posted by gmy1990 at 2013-04-05 20:31:20
screwerºó¾ÍûÓжԳÆÐÔÁË£¬Õâ¸úÎÒÃÇÊÖ¶¯µ÷ÕûÐ鯵½á¹¹ÊÇÒ»ÑùµÄµÀÀí£¬Ö»ÊdzÌÐò»¯³ËÒÔ×ø±êÒò×ÓÁË£¬Â¥Ö÷ÏëÒª±£³ÖÔڸöԳÆÐÔÏÂÃæ½øÐÐÓÅ»¯£¬¿ÖžͲ»ÐÐÁË¡£...

°¡ ÎÒºöÂÔÁË¡£
Èç¹ûÕâÑùµÄ»°¡£Ö»ÄÜscrewerÒÔºó ÔÙÊÖ¶¯µ÷ÕûÆäËû×ø±ê»Ö¸´d2h¡£
²»ÖªµÀÕâÑùÊÇ·ñ¿ÉÐС£
ÁíÍâÊýÖµÌݶȲ»ÖªµÀÄܲ»ÄܲúÉú¿ÉÓõĺÚÈû¾ØÕó
6Â¥2013-04-05 21:35:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
6Â¥: Originally posted by ggdh at 2013-04-05 21:35:05
°¡ ÎÒºöÂÔÁË¡£
Èç¹ûÕâÑùµÄ»°¡£Ö»ÄÜscrewerÒÔºó ÔÙÊÖ¶¯µ÷ÕûÆäËû×ø±ê»Ö¸´d2h¡£
²»ÖªµÀÕâÑùÊÇ·ñ¿ÉÐС£
ÁíÍâÊýÖµÌݶȲ»ÖªµÀÄܲ»ÄܲúÉú¿ÉÓõĺÚÈû¾ØÕó...

screwerºóÔÙÊÖ¶¯µ÷Õû×ø±ê»ù±¾²»¿ÉÄָܻ´µ½D2hÁË£¬ÕâµÃ¶à¾«È·µÄÊÖ·¨°¡ screwerºóÕû¸ö×ø±ê¶¼·¢ÉúÁ˱仯£¬³öÏÖµ¥¸öÐ鯵µÄʱºòÕâÖÖ·½·¨¿ÉÒԺܷ½±ã¡£
7Â¥2013-04-05 22:45:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qxd568910294

гæ (СÓÐÃûÆø)


лл¸÷λµÄ°ïæÁË£¬Ñ§Ï°µ½²»ÉٵĶ«¶«¡£Ð»Ð»¸÷λ
8Â¥2013-04-06 20:15:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÜäÜä¹§Öó

ľ³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
2Â¥: Originally posted by ggdh at 2013-04-05 20:11:55
ÄãÓ¦¸ÃÊÇ֮ǰ·¢ÄǸöÌû×ӵģ¿
turbomole  ÖÐÓиöС¹¤¾ß¡£
½Ðvibration
ËüµÄ×÷ÓÃÈçÏÂ
distorts a molecule along a vibrational mode
Äã²»·ÁÊÔÊÔ
ÁíÍâÄØ
»¹ÓиöС¹¤¾ß
½Ð
screwer
ºÍÉÏÃæµÄ¹¦ÄÜÀàËÆ
ÄãÒ²¿É ...

Çë½Ì´óÉñ£¬ÔÚÄÄÀïÕÒÕâ¸öС¹¤¾ßѽ£¿ÄÜ·¢ÎÒÒ»·Ý²»£¿happy.fandi@163.comллÀ²
10Â¥2013-08-20 15:56:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
2013-04-05 20:29   »Ø¸´  
zhihaikou5Â¥
2013-04-05 20:38   »Ø¸´  
×£¸£×£¸££¡£¡£¡
2013-04-06 20:43   »Ø¸´  
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ qxd568910294 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 ºôºô£¿~+123456 2026-03-24 4/200 2026-03-24 23:16 by barlinike
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +6 Æ¥¿Ëi 2026-03-23 6/300 2026-03-24 21:09 by greychen00
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á +6 СÑò˯×ÅÁË? 2026-03-23 9/450 2026-03-24 20:21 by СÑò˯×ÅÁË?
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +15 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 16/800 2026-03-24 19:51 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½²ÄÁÏר317·ÖÇóµ÷¼Á +5 ըѽըѽըÊíÌõ 2026-03-23 5/250 2026-03-24 16:52 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 344Çóµ÷¼Á +3 desto 2026-03-24 3/150 2026-03-24 10:09 by ²«»÷518
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] 291Çóµ÷¼Á +8 hhhhxn.. 2026-03-23 8/400 2026-03-23 23:15 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶0703×Ü·Ö337Çóµ÷¼Á +5 niko- 2026-03-22 5/250 2026-03-23 22:01 by fuyu_
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +7 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 8/400 2026-03-23 18:39 by macy2011
[¿¼ÑÐ] ÉϺ£µçÁ¦´óѧ²ÄÁÏ·À»¤ÓëвÄÁÏÖØµãʵÑéÊÒÕÐÊÕµ÷¼ÁÑо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§¡¢µç»¯Ñ§£¬»·¾³£© +3 ÎÒ°®Ñ§µç³Ø 2026-03-23 3/150 2026-03-23 17:16 by AZMK
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 324Çóµ÷¼Á +6 luckyѽѽѽѼ 2026-03-20 6/300 2026-03-22 16:01 by ColorlessPI
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«»ª´óѧ¿ØÖÆÑ§Ë¶320Çóµ÷¼Á +3 Grand777 2026-03-21 3/150 2026-03-21 19:23 by ¼òÖ®-
[¿¼ÑÐ] 296Çóµ÷¼Á +4 www_q 2026-03-20 4/200 2026-03-21 17:26 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ´ó 070300£¨»¯Ñ§£©304·ÖÇóµ÷¼Á +3 0703ÎäÜ·»ÛÑ©304 2026-03-18 3/150 2026-03-21 00:48 by JourneyLucky
[¿¼ÑÐ] 294Çóµ÷¼Á²ÄÁÏÓ뻯¹¤×¨Ë¶ +15 ݤÎÉ­ÁÖ 2026-03-18 15/750 2026-03-20 23:28 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û