24СʱÈÈÃŰæ¿éÅÅÐаñ    

±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1684  |  »Ø¸´: 2

leanner

Ìú³æ (³õÈëÎÄ̳)

[ÇóÖú] ÓÃDMol3×ö¹ý¶É̬£¬³öÏÖÎÊÌ⣬ÇóÖú£¡ ÒÑÓÐ1È˲ÎÓë

ÐÂÊÖһö£¬ÔÚÓÃDMol3×ö¹ý¶É̬ʱ£¬·´Ó¦ÎïΪ̼¹Ü+½âÀëµÄÑõÔ­×Ó£¬Éú³ÉÎïΪÎü¸½ºóµÄ½á¹¹£¬Ïë×öÕâ¸ö·´Ó¦µÄ¹ý¶É̬£¬¸÷¸öÔ­×ÓÒѾ­Æ¥ÅäºÃ£¬DMol3²ÎÊýÒ²ÒѾ­ÉèÖú㬵ãRunÖ®ºóÌáʾ£ºThe document does not contain a valid trajectory¡£
ÇóÖú¸ÃÈçºÎ½â¾ö£¿
ÓÃDMol3×ö¹ý¶É̬£¬³öÏÖÎÊÌ⣬ÇóÖú£¡
111
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ÅÝ»¨alkali

гæ (СÓÐÃûÆø)

¸çÃÇ¡£ÎÊÌâ½â¾öÁËô£¿ÎÒÒ²Óöµ½Õâ¸öÎÊÌâÁËËѲ»µ½´ð°¸
2Â¥2019-04-09 14:32:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
2Â¥: Originally posted by ÅÝ»¨alkali at 2019-04-09 14:32:58
¸çÃÇ¡£ÎÊÌâ½â¾öÁËô£¿ÎÒÒ²Óöµ½Õâ¸öÎÊÌâÁËËѲ»µ½´ð°¸

Èç¹ûÒª×ßLST/QST¹ý³ÌµÄ»°Ó¦¸ÃÒªÏÈÔÚtoolsÀïÃæµÄreaction previewÑ¡ÔñÓÅ»¯ºÃµÄ·´Ó¦Îï¡¢²úÎï¶Ô¶ÔÓ¦µÄÔ­×Ó½øÐÐÆ¥Å䣬ȻºóÉú³É£¨²åÖµµÃµ½£©µÄ¹ì¼££¬È»ºóÔÚ¼¤»î¹ì¼£ÎļþµÄÇé¿öÏÂÔËÐÐTS searchÈÎÎñ¡£

Èç¹û·´Ó¦ºÜ¼òµ¥£¬Äã¿ÉÒÔÖ±½ÓÊÖ¹¤´î½¨»ò¶Ôij¸ö×ÔÓɶÈ×öÔ¼Êø½øÐÐÓÅ»¯µÃµ½½üËÆµÄ¹ý¶É̬£¬È»ºó¼ÆËã»îÐÔÇøÓòµÄpartial HessianÖ±½Ó½øÐÐTS opt¶ø²»±ØÈ¥×öLST/QST¡£µ±È»ÕâÐèÒª×ã¹»µÄ¾­ÑéºÍ¼¼ÇÉ¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
3Â¥2019-04-10 00:04:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ leanner µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 327Çóµ÷¼Á +3 С¿¨²»¿¨. 2026-03-29 3/150 2026-03-29 22:29 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ¿¼Ñе÷¼Á +7 СÀ¯ÐÂ±Ê 2026-03-29 7/350 2026-03-29 19:00 by ѧԱ8dgXkO
[¿¼ÑÐ] Çóµ÷¼Á +9 ÕÅzz111 2026-03-27 10/500 2026-03-29 14:57 by ÌÆãå¶ù
[¿¼ÑÐ] 329Çóµ÷¼Á +10 Å¥¶÷Ñ© 2026-03-25 10/500 2026-03-29 13:32 by peike
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +5 Feisty¡£ 2026-03-28 9/450 2026-03-29 12:02 by longlotian
[¿¼ÑÐ] 343Çóµ÷¼Á +5 °®î¿°í 2026-03-28 5/250 2026-03-28 20:53 by ÌÆãå¶ù
[¿¼ÑÐ] ±¾¿ÆÐÂÄÜÔ´¿ÆÑ§Ó빤³Ì£¬Ò»Ö¾Ô¸»ªÀíÄܶ¯285Çóµ÷¼Á +3 AZMK 2026-03-27 5/250 2026-03-28 16:19 by xxxsssccc
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +7 hanamiko 2026-03-27 7/350 2026-03-28 09:56 by ÀîÉϰ¶0921
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +10 ºôºô£¿~+123456 2026-03-24 10/500 2026-03-27 11:46 by wangjy2002
[¿¼ÑÐ] µ÷¼Á +3 Àî¼Îͼ¡¤S¡¤Â· 2026-03-27 3/150 2026-03-27 11:19 by wangjy2002
[¿¼ÑÐ] µ÷¼ÁÍÆ¼ö +5 Ç徯714 2026-03-26 6/300 2026-03-27 11:12 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +3 µ¤ÇàÄÌ¸Ç 2026-03-26 5/250 2026-03-26 20:11 by macy2011
[¿¼ÑÐ] 085602»¯Ñ§¹¤³ÌÇóµ÷¼Á¡£ +4 ƽÀÖÀÖÀÖ 2026-03-26 4/200 2026-03-26 17:57 by fmesaito
[¿¼ÑÐ] 081700 µ÷¼Á 267·Ö +11 ÃÔÈ˵Ĺþ¹þ 2026-03-23 11/550 2026-03-26 15:41 by zzll406
[¿¼ÑÐ] ²ÄÁÏר˶ 335 ·ÖÇóµ÷¼Á +4 ¾Ü¾øÀ䱩Á¦ 2026-03-25 4/200 2026-03-25 18:45 by haxia
[¿¼ÑÐ] ÉϺ£µçÁ¦´óѧ²ÄÁÏ·À»¤ÓëвÄÁÏÖØµãʵÑéÊÒÕÐÊÕµ÷¼ÁÑо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§¡¢µç»¯Ñ§£¬»·¾³£© +4 ÎÒ°®Ñ§µç³Ø 2026-03-23 4/200 2026-03-25 00:59 by 1027_324
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û