²é¿´: 1985  |  »Ø¸´: 11

madelineli

гæ (СÓÐÃûÆø)

[ÇóÖú] ¸ß˹ÐÂÊÖ£¬¼ÆËãÎÊÌâÇóÖú

ÊäÈëÄÚÈݵĻù×éÊÇÕâÑùµÄ£¬Ê¡ÂÔÁË×ø±ê£¬³öÏÖÎÊÌâÈçͼ£¬Ôõô»ØÊÂÄØ£¿
#T b3lyp/ gen pseudo=read OPT

  Cu(NH)4CH2                  
                              
  0 1



    Cu 0                     
      Lanl2dz                  
      ****                     
      C H N S 0                 
      6-31g*                  
      ****                     
                              
      Cu 0                     
      Lanl2dz
¸ß˹ÐÂÊÖ£¬¼ÆËãÎÊÌâÇóÖú
½ØÍ¼01.jpg
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

°®Éú»î
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
madelineli: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2013-11-25 09:43:44
²»¿É±»Ê¶±ðµÄÔ­×Ó·ûºÅ£¬¼ì²éÄãµÄ·Ö×ÓÃèÊö²¿·Ö
4Â¥2013-11-02 21:36:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

madelineli

гæ (СÓÐÃûÆø)

Ã²ËÆ¿´²»Çå×îºó¼¸ÐÐÊÇ
Unrecognized atomic symbol ****
Error termination via Lnk1e in C:\G03W\l301.exe at Sat Nov 02 08:31:03 2013.
Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      1 Scr=      1
°®Éú»î
2Â¥2013-11-02 08:36:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abdoman

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÓÐÔ­×Ó²»Ê¶±ð¡£
½¨Òé°ÑÍêÕûµÄinout·ÅÉÏÀ´°É
Youcompleteme.
3Â¥2013-11-02 12:42:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

madelineli

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by abdoman at 2013-11-02 12:42:43
ÓÐÔ­×Ó²»Ê¶±ð¡£
½¨Òé°ÑÍêÕûµÄinout·ÅÉÏÀ´°É

Êä³öÄÚÈÝÌ«¶à£¬½ØÈ¡ÁËÒ»²¿·Ö£¬ÊäÈëÎļþÊÇÕâÑùµÄ¡£
¸ß˹ÐÂÊÖ£¬¼ÆËãÎÊÌâÇóÖú-1
½ØÍ¼01.jpg


¸ß˹ÐÂÊÖ£¬¼ÆËãÎÊÌâÇóÖú-2
QT_ZPFX7TCT{~LHLSBZDF$1.jpg

°®Éú»î
5Â¥2013-11-04 09:28:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

madelineli

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ǹÏÂÓλê at 2013-11-02 21:36:33
²»¿É±»Ê¶±ðµÄÔ­×Ó·ûºÅ£¬¼ì²éÄãµÄ·Ö×ÓÃèÊö²¿·Ö

àÅàÅ£¬²»ÖªµÀ·Ö×ÓÃèÊö²¿·ÖÄÄÀï³öÁËÎÊÌâÄØ
°®Éú»î
6Â¥2013-11-04 09:29:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

scx235

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÖØÐ±£´æÒ»ÏÂÊäÈëÎļþµÄ×ø±êÊÔÊÔ£»½»»»Ò»ÏÂ6-31g*ºÍØÍÊÆ»ù×éµÄ˳Ðò
Á¿×Ó»¯Ñ§¼ÆËã
7Â¥2013-11-05 08:33:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abdoman

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÄãÃǵġÁ¡Á¡Á¡ÁÊǸÉÂ

½¨ÒéÈ¥µôµÚÒ»´Î³öÏֵģ¬×îºóһşijÉ4¸ö¿Õ¸ñ¼´¿É£¡
H 2.98 ¡Á¡Á¡Á £¨Ê¡ÂÔ)

Cu 0
Lan2LDZ 0

C H N S 0
6-31G*
Youcompleteme.
8Â¥2013-11-05 10:06:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abdoman

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

²¹³äһϣºgaussian µÄÊäÈëÒ²ÊÇÓиñʽҪÇóµÄ£¬ÓÈÆäÊÇÓÐØÍÊÆµÄÇé¿öÏ¡£
½¨Òé¿´¿´GaussianµÄ˵Ã÷Êé¡£
Youcompleteme.
9Â¥2013-11-05 10:07:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

madelineli

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by abdoman at 2013-11-05 10:06:42
ÄãÃǵġÁ¡Á¡Á¡ÁÊǸÉÂ

½¨ÒéÈ¥µôµÚÒ»´Î³öÏֵģ¬×îºóһşijÉ4¸ö¿Õ¸ñ¼´¿É£¡
H 2.98 ¡Á¡Á¡Á £¨Ê¡ÂÔ)

Cu 0
Lan2LDZ 0

C H N S 0
6-31G*

****----±íʾËĸöÐǺţ¬ÓÃÓÚ·Ö¸ô²»Í¬µÄ»ù×é
°®Éú»î
10Â¥2013-11-05 10:15:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ madelineli µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +6 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 10/500 2026-03-22 20:22 by edmund7
[¿¼ÑÐ] 287Çóµ÷¼Á +8 ³¿»èÏßÓëÐǺ£ 2026-03-19 9/450 2026-03-22 17:01 by i_cooler
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +5 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 5/250 2026-03-22 16:42 by tcx007
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 4/200 2026-03-22 10:25 by QGZDSYS
[¿¼ÑÐ] 0856²ÄÁÏר˶353Çóµ÷¼Á +4 NIFFFfff 2026-03-20 4/200 2026-03-22 09:49 by 2026paper
[¿¼ÑÐ] 286Çóµ÷¼Á +10 Faune 2026-03-21 10/500 2026-03-21 23:34 by 314126402
[¿¼ÑÐ] ¹ãÎ÷´óѧ²ÄÁϵ¼Ê¦ÍƼö +3 ÏÄÏÄÏÄСÕý 2026-03-17 5/250 2026-03-21 22:20 by ½ðê»ML
[¿¼ÑÐ] 297Çóµ÷¼Á +11 Ï·¾«µ¤µ¤µ¤ 2026-03-17 12/600 2026-03-21 17:47 by ColorlessPI
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +3 ÀîéóÄÐ003 2026-03-20 3/150 2026-03-21 13:28 by ²«»÷518
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] 316Çóµ÷¼Á +6 ÁºÜçö© 2026-03-19 6/300 2026-03-21 06:32 by Ecowxq666£¡
[¿¼ÑÐ] 301Çóµ÷¼Á +10 yyÒªÉϰ¶Ñ½ 2026-03-17 10/500 2026-03-21 03:14 by JourneyLucky
[¿¼ÑÐ] ÄϾ©´óѧ»¯Ñ§376Çóµ÷¼Á +3 hisfailed 2026-03-19 6/300 2026-03-20 23:43 by hisfailed
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +8 °²È«Éϰ¶£¡ 2026-03-16 8/400 2026-03-20 22:13 by luoyongfeng
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +7 À§ÓÚÐdz¿ 2026-03-17 9/450 2026-03-20 17:38 by ÎÞи¿É»÷111
[¿¼ÑÐ] 081700»¯¹¤Ñ§Ë¶µ÷¼Á +3 ¡¾1¡¿ 2026-03-16 3/150 2026-03-19 23:40 by edmund7
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û