Znn3bq.jpeg
²é¿´: 1511  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

blackesmile

гæ (³õÈëÎÄ̳)

[ÇóÖú] ¸ß˹09ÔËËã³öÏÖ103´íÎó£¬ÒѾ­¼ÓÁËopt(cartesian),»¹Êdzö´í£¬Ôõô°ìÄØ£¿ ÒÑÓÐ1È˲ÎÓë

gjfÔ­ÎļþÈçÏ£º
%chk=P.chk
%mem=7200MB
%nprocshared=8
#p opt=(cartesian,tight,gdiis) freq=noraman b3lyp/6-31g iop(5/13=1)

ллллŶ ֮ǰÊÇÒѾ­³ö¹ý999´íÎóºÍ502´íÎóÁË ËùÒÔÒѾ­¼ÓÉÏÁËһЩÃüÁî¡£¡£¡£¡£¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gengle

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
blackesmile: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2014-02-27 19:16:22
ÁíÍ⣬ÄãÒ²¿ÉÒÔÊÔ×ŵ÷Õû³õʼ½á¹¹£¬Ê¹Ö®¸üºÏÀí£¬ÓÐʱҲÄÜÌø¹ý
5Â¥2014-02-25 17:51:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

gengle

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009: ½ð±Ò+2 2014-02-23 15:09:51
blackesmile: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, лл 2014-02-24 16:26:53
²»ÖªµÀÄãµÄGaussianÊÇÄĸö°æ±¾£¬½¨ÒéÄãʹÓÃg09 d.01»òg03 ¾Ý˵g09 d.01֮ǰµÄ°æ±¾´æÔÚ 103bug¡£Èç¹ûûÓÐd.01¿ÉÒÔÓÃ03 »ù±¾ÉϾÍÄÜÌø¹ýÕâ¸ö´íÎóÁË
2Â¥2014-02-23 14:14:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

blackesmile

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by gengle at 2014-02-23 14:14:31
²»ÖªµÀÄãµÄGaussianÊÇÄĸö°æ±¾£¬½¨ÒéÄãʹÓÃg09 d.01»òg03 ¾Ý˵g09 d.01֮ǰµÄ°æ±¾´æÔÚ 103bug¡£Èç¹ûûÓÐd.01¿ÉÒÔÓÃ03 »ù±¾ÉϾÍÄÜÌø¹ýÕâ¸ö´íÎóÁË

²»ºÃÒâ˼ d.01 ÕâЩָµÄÊǸß˹Èí¼þµÄ°æ±¾Â²»ÊǺÜÃ÷°×ѽ¡£¡£¡£
»¹ÓРľÓÐÆäËû°ì·¨±ÜÃâ»òÕ߸ÄÕýÕâ¸öÎÊÌâÂð£¿Ð»Ð»Ð»Ð»
3Â¥2014-02-24 16:26:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gengle

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
blackesmile: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, лл лл 2014-02-27 19:16:13
g09 d.01°æ±¾£¬Ëù˵Õâ¸öÀïÃæÏû³ýÁË103bug£¬Èç¹ûûÓÐÕâ¸ö°æ±¾£¬¿ÉÒÔÓà 03 e.01ÊÔÊÔ¡£
4Â¥2014-02-25 17:48:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290µ÷¼ÁÉúÎï0860 +28 ÍÛ¹þ¹þ£¬¡£ 2026-04-11 31/1550 2026-04-13 01:16 by ÐÒÃâ ..
[¿¼ÑÐ] ²ÄÁÏ085601µ÷¼Á +27 ºÎÈó²É123 2026-04-10 29/1450 2026-04-12 22:31 by fqwang
[¿¼ÑÐ] 326Çóµ÷¼Á +6 Shansyn 2026-04-10 6/300 2026-04-12 09:46 by hammer3
[»ù½ðÉêÇë] ɽ¶«Ê¡»ù½ð2026 +5 jerry681 2026-04-08 6/300 2026-04-12 08:33 by kudofaye
[¿¼ÑÐ] 347Çóµ÷¼Á +4 mhyqyy 2026-04-06 4/200 2026-04-12 02:27 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +18 ioodiiij 2026-04-08 18/900 2026-04-11 20:25 by liyun12321
[¿¼ÑÐ] 293Çóµ÷¼Á +8 ÓÂÔ¶¿â°®314 2026-04-06 8/400 2026-04-11 20:25 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 22408 327·ÖÇóµ÷¼Á +4 ÔÏ·çkon 2026-04-10 4/200 2026-04-11 09:51 by Öí»á·É
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á +9 ·²ÓïÆíÔ¸ 2026-04-08 10/500 2026-04-10 23:26 by 314126402
[¿¼ÑÐ] 291 Çóµ÷¼Á +29 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 29/1450 2026-04-10 22:55 by dick_runner
[¿¼ÑÐ] Ò»Ö¾Ô¸¿ó´ó£¬²ÄÁϹ¤³Ìר˶314·Ö£¬0856¿Éµ÷¶¼¿ÉÒÔ +15 ÎÞи¿É»÷µÄ¾ÞÈË 2026-04-09 15/750 2026-04-10 18:10 by hmn_wj
[¿¼ÑÐ] 273Çóµ÷¼Á +51 ÂóС¶£µ± 2026-04-06 58/2900 2026-04-10 15:54 by jiajinhpu
[»ù½ðÉêÇë] Óб¬ÁÏ£¬Ò»¸öÇàÄê½ÌʦÂô·¿µÃ400Íò£¬È»ºó»»ÁËÒ»¸öËÄÇàñ×Ó +9 babu2015 2026-04-08 9/450 2026-04-10 11:43 by ËÕ¶«ÆÂ¶þÊÀ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí³µÁ¾ 281 Çóµ÷¼Á +5 Éϰ¶Ñо¿Éú. 2026-04-07 5/250 2026-04-09 15:56 by onlyÖÜ
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ɽ°¢Âû 2026-04-07 5/250 2026-04-09 15:28 by 18828373951
[¿¼ÑÐ] Ò»Ö¾Ô¸0807 ÊýÒ»Ó¢Ò» 313 ÓÐûÓжþÂÖµ÷¼Á +11 emokidd 2026-04-08 12/600 2026-04-09 09:24 by wyf236
[¿¼ÑÐ] 331Çóµ÷¼Á +5 luoxin0706. 2026-04-08 5/250 2026-04-08 22:15 by zhouyuwinner
[¿¼ÑÐ] »úеµ÷¼Á +3 zzzbcb 2026-04-07 3/150 2026-04-07 22:19 by hemengdong
[¿¼ÑÐ] 331Çóµ÷¼Á +5 ÕÅÔªÒ» 2026-04-07 6/300 2026-04-07 22:13 by hemengdong
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û