±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1370  |  »Ø¸´: 5

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

[½»Á÷] Gaussian09D01°æ±¾£¬ËµÃ÷ÊéÓбÊÎó ÒÑÓÐ5È˲ÎÓë

ÓÖ×¥µ½Ò»¸ö±ÊÎó£¡Õâ¸ö±ÊÎóÊÇÎÒʦµÜ×¥µ½µÄ
Gaussian09D01°æ±¾µÄ˵Ã÷Ê飨˵Ã÷Êé°æ±¾ºÅΪ8.5£©µÚ306Ò³µ¹ÊýµÚÒ»ÐÐ
Ô­ÎÄΪ cubegen 0 density=scf test.cube 0 h
Ó¦¸Ã¸ÄΪ cubegen 0 density=scf test.fchk test.cube 0 h
Å·Ò¶£¡£¡£¡£¡£¡£¡
°³Ï²»¶×½³æ×Ó

[ Last edited by yjcmwgk on 2014-3-15 at 11:42 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
2Â¥2014-03-15 11:24:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

»Æ½ð±ÈÀý

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÉÙÓÐÈ˶ÁµÄÔõô×Ðϸ

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
3Â¥2014-03-15 12:11:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+3 2014-03-16 01:15:19
ÊÖ²áÔÚ½ÓÏÂÀ´µÄ¼¸ÐÐÓÐ˵Ã÷£º
fchkfile£ºName of the formatted checkpoint file.
cubegen will prompt for this filename if it is not specified.

Ò²¾ÍÊÇ˵£¬test.fchk¿ÉÒÔ²»Ð´¡£

²»¹ý£¬°´ÕÕ˵Ã÷ÊéÀïµÄ¸ñʽ£¬ÎÒÔÚÃüÁîÐÐÏÂÔËÐÐcubegen´ÓÀ´Ã»³É¹¦¹ý¡£×îºóÖ»ÄÜͨ¹ýgaussviewµ÷ÓÃcubegen¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2014-03-15 20:39:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

836449366

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Gaussian09D01°æ±¾µÄ˵Ã÷Ê飿ÄĶùÓа¡£¿¸ß˹¹ÙÍøÃ»¿´µ½°¡£¿
Äܲ»ÄÜÉÏ´«Ò»·Ýµ½Ð¡Ä¾³æÉÏ£¬»òÕßÎÒÁôÓÊÏä¡£
5Â¥2014-03-16 15:28:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

quantumor

½ð³æ (ÖøÃûдÊÖ)

¿ìÀÖÍÃ×Ó

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
˵µÃ´Ö³µã£¬G¹«Ë¾µÄÄǰï¼Ò»ïÒ»Ö±ÊÇÔÚµõ¶ùÀɵ±µØ±àдÊÖ²áÖ®ÀàµÄ¶«Î÷¡£
Ô¸ºÃÔËÓë¿ìÀÖ°éËæÄ㣡
6Â¥2014-03-16 15:49:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ yjcmwgk µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 22408 331·ÖÇóµ÷¼Á +4 y__1 2026-04-06 4/200 2026-04-06 17:26 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-04 11/550 2026-04-06 13:56 by BruceLiu320
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á Ò»Ö¾Ô¸°²»Õ´óѧ085601 +9 zyxÉϰ¶£¡ 2026-04-04 9/450 2026-04-06 13:05 by Öí»á·É
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á +5 15064154688 2026-04-03 5/250 2026-04-06 11:56 by lijunpoly
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +19 Eecho# 2026-04-03 19/950 2026-04-06 08:37 by ССÊ÷2024
[¿¼ÑÐ] 295Çóµ÷¼Á +8 FZAC123 2026-04-03 8/400 2026-04-05 17:46 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0832ʳƷ¿ÆÑ§Ó빤³Ìѧ˶282µ÷¼Á +6 ÓãÔÚË®ÖÐÓÎa 2026-04-02 9/450 2026-04-05 11:45 by flysky1234
[¿¼ÑÐ] 323Çóµ÷¼Á£¨¼ÆËã»úÊÓ¾õºÍ´óÄ£ÐÍÏîÄ¿¾­Àú£© +3 chaoxiicy 2026-03-31 3/150 2026-04-05 10:33 by zhq0425
[¿¼ÑÐ] 085400µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 6/300 2026-04-04 21:50 by hemengdong
[¿¼ÑÐ] 298Çóµ÷¼Á +5 zzz£¬£¬r 2026-04-02 8/400 2026-04-04 19:55 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 286Çóµ÷¼Á +8 lim0922 2026-04-02 8/400 2026-04-03 20:19 by rzh123456
[¿¼ÑÐ] 26¿¼Ñе÷¼Á +4 Wnz.20030617 2026-04-01 5/250 2026-04-02 16:11 by 1939136013¹·×³
[¿¼ÑÐ] 348Çóµ÷¼Á +6 ÎâÑå׿24k 2026-04-02 6/300 2026-04-02 14:07 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] ¿¼Ñе÷¼Á +12 Amber00 2026-03-31 12/600 2026-04-02 09:04 by sanrepian
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õ´óѧ¼ÆËã»ú¿ÆÑ§Óë¼¼Êõѧ˶£¬331·ÖÇóµ÷¼Á +5 ½¯²ýÅôqtj 2026-04-01 5/250 2026-04-02 08:10 by fxue1114
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-01 12/600 2026-04-02 00:21 by °ÙÃë¹âÄê
[¿¼ÑÐ] °²È«¹¤³Ì 285 Çóµ÷¼Á +3 Xinyu56 2026-04-01 4/200 2026-04-01 21:50 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] ²ÄÁÏרҵµ÷¼Á +5 À²À²À²¿Þ 2026-03-31 6/300 2026-04-01 16:48 by JourneyLucky
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +6 lmnlzy 2026-03-31 6/300 2026-04-01 11:02 by ÄæË®³Ë·ç
[¿¼ÑÐ] 085601Ó¢¶þÊý¶þÇóµ÷¼Á ×Ü·Ö325 +4 Óຽº½ 2026-03-31 4/200 2026-03-31 17:38 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û