Znn3bq.jpeg
²é¿´: 475  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß ghzhong µÄ 10 ¸ö½ð±Ò

ghzhong

½ð³æ (СÓÐÃûÆø)

[½»Á÷] [ÇóÖú]ÖÜÆÚ½á¹¹ÌåÏÖÓÅ»¯ÎÊÌâ

Çë½Ì´ó¼ÒÒ»¸öÖÜÆÚÐÔÌåϵÓÅ»¯ÎÊÌ⣺
ÌåϵΪÁ´×´¸ß·Ö×ӽṹ£¬Ò»¸öÖØ¸´µ¥Ôª°üº¬40¸ö×óÓÒµÄÔ­×Ó£¨º¬ÓÐC£¬N£¬O£¬ S£¬ HµÈÔ­×Ó£©£»ÓÃDFT£­b3lyp º¯Êý£¬ 4¸öcpu£¬ 4GBÄÚ´æ

µÚÒ»²½ÓÅ»¯ÎÒÉèÖûù×é3£­21G£¬Õâ²»ÓÅ»¯Íê³ÉµÄºÜºÃ£»
µ«ÊǽÓ×ÅÌá¸ß»ù×éµ½6£­31G²¢¼ÓÃÖÉ¢º¯ÊýºÍ¼«»¯º¯Êý£¬ÕâʱÓÅ»¯×ÜÊǽøÐв»ÏÂÈ¥£¬´íÎóÐÅϢΪ£º
Diagonalized old Fock matrix for initial guess.

FoFJK:  IHMeth= 1 ICntrl=     0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F

Possible problem detected with PBC diagonalization:

FLenRc= 1.51D+01 SDif= 3.23D+00 STest= 4.87D+01 ThrSDi= 1.00D+01.

=    236.000000030501 NE=    236.000000000000 Err= 3.05D-08 Lim= 2.36D-08

Possibly not enough cells included in PBC.

Numerical problems in PBC.

Error termination via Lnk1e in /opt/software/G03_Exe/g03/l502.exe at Fri Jul 25 12:00:51 2008.

Job cpu time:  0 days  1 hours 13 minutes  7.4 seconds.

File lengths (MBytes):  RWF=   1481 Int=      0 D2E=      0 Chk=     29 Scr=      1

ÀÏÊÇ˵°û²»¹»´ó£¬ÎÒµ÷´óÁ´¼äÔ­×Ó¾àÀëÒ²²»¹ÜÓ㬻¹ÓÐÉèÖÃ6£­31G¼ÓÃÖÉ¢º¯Êý£¨ÕâÑù»ù×é»áÉÙÒ»µã£¬Èç¹ûÊÇ6£­31G¼Ó¼«»¯º¯Êý£¬»ù×黹ÊÇͦ¶à£©Ò²²»ÐС£ÒòΪÓÐN O µÈÔ­×Ó£¬×ÜÊDz»ÏëÖ»ÓÃ6£­31G¡£

Çë½ÌÓо­Ñé֮ʿ°ïæ¿´¿´Ó¦¸ÃÔõô½â¾ö¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jghe

½ð³æ (ÖøÃûдÊÖ)

ΪʲôÓøß˹×÷ÖÜÆÚÌåÏµÄØ£¬ÓùÌÌåÈí¼þ²»ÊǸüºÃ
2Â¥2008-07-25 20:59:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jjf_sxnu

Í­³æ (ÕýʽдÊÖ)

PBC£¨NCellK=N), ´ÓÊä³öÖÐÕÒÒ»ÕÒÏÖÔÚµÄNCellKÊǶà´ó£¬Ôö´óNCellKÖ±ÖÁ¿ÉÒÔ¼ÆË㣬²»¹ý¸üÉÏÂ¥ÉÏÈÊÐÖËù˵£¬Óøß˹×öÖÜÆÚÐÔ£¬ÏÖÔÚ»¹²»ÊǸöºÃÑ¡Ôñ¡£
3Â¥2008-07-26 05:32:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ghzhong µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 071000ÉúÎïѧµ÷¼ÁÇóÖú +12 zzzzwww 2026-04-09 13/650 2026-04-10 08:35 by Sara_Zhu
[¿¼ÑÐ] 296Çóµ÷¼Á +12 Íô£¡£¿£¡ 2026-04-08 12/600 2026-04-10 08:04 by ̽123
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤371Çóµ÷¼Á +17 ÅãÁÕ¿´º£ 2026-04-04 18/900 2026-04-10 07:51 by 314126402
[¿¼ÑÐ] 283Çóµ÷¼Á£¬¹¤¿Æ£¡ +8 ËÕ´òË®7777 2026-04-08 8/400 2026-04-09 20:50 by xujun0624
[¿¼ÑÐ] µ÷¼Á +8 Ö»ÐðÀë±ð´Ç 2026-04-09 10/500 2026-04-09 20:25 by zl8213662
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +7 awwwwwooooo 2026-04-09 7/350 2026-04-09 13:31 by ±±¼«159263
[¿¼ÑÐ] »úе¹¤³Ì264ѧ˶Çóµ÷¼Á +3 qiushangxian 2026-04-06 3/150 2026-04-08 01:53 by Linzejun
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] ÉúÎïµ÷¼Á +5 ³È×Ó³È×Ó³È×Ó°¡ 2026-04-05 9/450 2026-04-07 15:31 by Éϰ¶¿ì¿ì
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á +3 ¹þ_¹þ_¹þ_¹þ_¹þ 2026-04-04 5/250 2026-04-07 14:49 by ¹þ_¹þ_¹þ_¹þ_¹þ
[¿¼ÑÐ] 295Çóµ÷¼Á +18 xndjjj 2026-04-04 19/950 2026-04-07 11:02 by wangjy2002
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] µÚÒ»Ö¾Ô¸¶«ÄÏ´óѧÎïÀí313£¬ÓпÆÑоºÈü»ñ½±¾­Àú£¬Ï£ÍûÎïÀí¸´ÊÔµ÷¼Á +3 ÂíÄÚ³È 2026-04-05 3/150 2026-04-06 10:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸C9µÄ»¯Ñ§¹¤³Ì£¨085602£© 340·Ö£¬¸Ð¾õУÄÚµ÷¼ÁÎÞÍû£¬Çóµ÷¼Á +12 ÍòÊÂÒËÕé 2026-04-04 12/600 2026-04-06 07:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 326Çóµ÷¼Á +3 ¹ËÈô¸¡Éú 2026-04-05 3/150 2026-04-05 18:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +9 ¸ï΢¹ð 2026-04-04 9/450 2026-04-05 08:27 by 544594351
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 22:08 by à£à£à£0119
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] 278Çóµ÷¼Á +6 Yy7400 2026-04-03 6/300 2026-04-04 09:53 by zhangdingwa
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085404£¬×Ü·Ö314·Ö£¬Çóµ÷¼Á +4 zf83hn 2026-04-03 4/200 2026-04-03 21:25 by à£à£à£0119
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û