²é¿´: 2082  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ruanxz

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] gaussian ¼¸ºÎÓÅ»¯ ÒÑÓÐ1È˲ÎÓë

ÇëÎÊÈý¸ö·Ö×Ó·ÅÔÚÒ»Æð¼¸ºÎÓÅ»¯¿ÉÒÔÂ𣿱ÈÈçÈý¸öÒÒȲ·Ö×Ó¡£ÎÒÒ»Ö±±¨´í
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

dong5391

½ð³æ (ÖøÃûдÊÖ)

½­ºþÉ¢ÏÉ

ÒýÓûØÌû:
3Â¥: Originally posted by ruanxz at 2015-07-12 14:40:25
%chk=C:\Users\asus\Desktop\YQ.chk
%nprocshared=11
%men=18GB
# opt b3lyp/6-31g(d)

Title Card Required

0 1
C                 -6.50111616   -1.68334820   -0.49119799
H                 -7.5 ...

Ò»¶¨Òª°ÑÈý¸ö·Ö×Ó·ÅÔÚÒ»ÆðÓÅ»¯Âð£¿

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ÎÒ˼¹ÊÎÒÔÚ
5Â¥2015-07-12 14:43:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

dong5391

½ð³æ (ÖøÃûдÊÖ)

½­ºþÉ¢ÏÉ

Ò»¸ö·Å½øÈ¥²»¾ÍÐÐÂð£¿Ìù³öÌâÄ¿

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ÎÒ˼¹ÊÎÒÔÚ
2Â¥2015-07-12 14:02:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ruanxz

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by dong5391 at 2015-07-12 14:02:44
Ò»¸ö·Å½øÈ¥²»¾ÍÐÐÂð£¿Ìù³öÌâÄ¿

%chk=C:\Users\asus\Desktop\YQ.chk
%nprocshared=11
%men=18GB
# opt b3lyp/6-31g(d)

Title Card Required

0 1
C                 -6.50111616   -1.68334820   -0.49119799
H                 -7.57111616   -1.68334820   -0.49119799
C                 -5.29991616   -1.68334820   -0.49119799
H                 -4.22991616   -1.68334820   -0.49119799
C                 -4.45368492   -3.06364089    2.40828408
H                 -4.91253698   -3.44748786    3.29542347
C                 -3.93856987   -2.63272782    1.41236649
H                 -3.47971780   -2.24888085    0.52522711
C                 -7.61130386   -3.37369126    1.62434085
H                 -8.43448700   -2.98539796    1.06175945
C                 -6.68718462   -3.80959585    2.25590419
H                 -5.86400148   -4.19788915    2.81848559
´óÖÇÈôÓÞ
3Â¥2015-07-12 14:40:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ruanxz

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by ruanxz at 2015-07-12 14:40:25
%chk=C:\Users\asus\Desktop\YQ.chk
%nprocshared=11
%men=18GB
# opt b3lyp/6-31g(d)

Title Card Required

0 1
C                 -6.50111616   -1.68334820   -0.49119799
H                 -7.5 ...

ÎÒÒªËãÄÜÁ¿Ê²Ã´µÄ£¬¿ÉÒÔµ¥·Ö×ÓµÄÄÜÁ¿*3 £¿
´óÖÇÈôÓÞ
4Â¥2015-07-12 14:42:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +9 A-¶ßÀ²ZÃÎ 2026-03-23 15/750 2026-03-25 11:18 by Ainin_
[¿¼ÑÐ] 318Çóµ÷¼Á +5 plumÀî×Ó 2026-03-21 8/400 2026-03-25 09:26 by aa331100
[Óлú½»Á÷] ÓлúºÏ³ÉÇóÖú 20+3 FENGSHUJEI 2026-03-23 5/250 2026-03-24 19:31 by 88817753
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 279·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +18 chaojifeixia 2026-03-19 20/1000 2026-03-24 10:34 by dolphin_ycj
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] 316Çóµ÷¼Á +7 ÁºÜçö© 2026-03-19 7/350 2026-03-23 16:21 by lingjue
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
[¿¼ÑÐ] Çóµ÷¼Á +5 Zhangbod 2026-03-21 7/350 2026-03-22 13:13 by Zhangbod
[¿¼ÑÐ] 303Çóµ÷¼Á +5 °²ÒäÁé 2026-03-22 6/300 2026-03-22 12:46 by ËØÑÕÇã³Ç1988
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ071000£¬Çóµ÷¼Á +4 ÑØ°¶Óб´¿Ç6 2026-03-21 4/200 2026-03-22 07:21 by ilovexiaobin
[¿¼ÑÐ] 297Çóµ÷¼Á +3 ϲ»¶»¹ÊDz»¸ÊÐÄ 2026-03-20 3/150 2026-03-21 18:33 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸Éî´ó£¬0703»¯Ñ§£¬×Ü·Ö302£¬Çóµ÷¼Á +4 ÆßÔÂ-ÆßÆß 2026-03-21 4/200 2026-03-21 18:20 by ѧԱ8dgXkO
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬327·Ö£¬²ÄÁÏÓ뻯¹¤085600 +9 Ncdx123456 2026-03-19 9/450 2026-03-20 23:41 by lovewei0727
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÇóÑ§Ð£ÍÆ¼ö +3 ²®ÀÖ29 2026-03-18 5/250 2026-03-20 22:59 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤²ÄÁϹ¤³Ìר˶µ÷¼Á +9 Doleres 2026-03-19 9/450 2026-03-20 22:36 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 322Çóµ÷¼Á +4 È»11 2026-03-19 4/200 2026-03-20 22:12 by luoyongfeng
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û