±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2076  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xiaowandouer

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾µ÷²é¡¿¸ß˹¼ÆË㣬ÄãËã¹ýµÄ×î´óÌåϵÓжàÉÙ¸ö»ùº¯Êý£¿ ÒÑÓÐ7È˲ÎÓë

Ïë¿´¿´ÔÚ´ó¼ÒµÄʵ¼ÊÓ¦Óùý³ÌÖУ¬¸ß˹µ½µ×ÄÜËã¶à´óÌåϵ£¬±ãÓÚÈ·ÈÏÓÐЩÌåϵÄÜ·ñÓøß˹À´Ëã¡£

ÏÈ˵˵×Ô¼ºµÄÇé¿ö
×î´ó698¸ö»ùº¯Êý¡£
ÏÈÓÃС»òÖеȻù×éÓÅ»¯£¨±ÈÈç3-21g£¬6-31g£©£¬È»ºóÔÙÓôó»ù×éÓÅ»¯£¨Èç6-311++**£©£¬Ò»¸öÌåϵÓÃʱ1~2Ì죬°üÀ¨¹¹ÐÍÓÅ»¯ºÍƵÂʼÆËã
ÓõÄÊǰ˺ËÐÄ£¬12gbÄÚ´æµÄ·þÎñÆ÷

ÄãËã¹ýµÄÌåϵ×î´óÓжà´óÄØ£¿»¶Ó­»ØÌû

[ Last edited by xiaowandouer on 2010-10-14 at 17:55 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

xiaowandouer

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by yjcmwgk at 2010-10-14 17:45:06:
ÎÒÔø¾­¼ÆËã¹ý³¬¹ý4000»ùº¯µÄÌåϵ£¨hggaËãoptºÍtd£¬Ã»¸ÒËãfreq£©
8ºËÐÄ16GÄÚ´æ200GÓ²ÅÌ£¬¸ãÁË6Ìì¶à

ÆäʵÎÒ¾õµÃÎÒ¿ÉÒÔËãµÃ¸ü´ó£¬»¹¿ÉÒÔÔö¼Ó×ÊÔ´Âï

crazy£¡

²»ÖªµÀÏÖÔÚ¸ß˹²¢Ðеϰ£¬ÓöàÉÙ¸öºËЧÂʽϸߣ¿
×î½ü×Ô¼ºÔÚ²âÊÔ£¬¿ÉÊÇ·þÎñÆ÷×ܳöÎÊÌ⣬µ¼ÖÂÎÒµÄ×÷ÒµÀÏÊÇÖÐ;ËÀµô£¬µ½ÏÖÔÚҲûµÃµ½½á¹û£¬ËùÒÔÔÚÕâÀïÎÊÏ¡£
3Â¥2010-10-14 17:59:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
erylingjet(½ð±Ò+3):¸Ðл½»Á÷£¡ 2010-10-14 18:02:58
ÎÒÔø¾­¼ÆËã¹ý³¬¹ý4000»ùº¯µÄÌåϵ£¨hggaËãoptºÍtd£¬Ã»¸ÒËãfreq£©
8ºËÐÄ16GÄÚ´æ200GÓ²ÅÌ£¬¸ãÁË6Ìì¶à

ÆäʵÎÒ¾õµÃÎÒ¿ÉÒÔËãµÃ¸ü´ó£¬»¹¿ÉÒÔÔö¼Ó×ÊÔ´Âï
2Â¥2010-10-14 17:45:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

erylingjet

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
2507 basis functions,  4257 primitive gaussians,  2507 cartesian basis functions
   904 alpha electrons      904 beta electrons
  
    ÖÁ½ñ×î´óµÄ£¬ÕýÔÚÓÅ»¯£¬ÓõÄHF/sto-3g,Ò»²½»¹Ã»ÓÅ»¯Íê³É£¬³öÏÖÒ»¶ÑÕâ¸ö£º
    Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 13 Erem= -27477.1167834245     Crem= 0.000D+00
Matrix for removal 19 Erem= -27477.1067502417     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -2414.37063519855     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem=  50681.2947649738     Crem= 0.000D+00
Restarting incremental Fock formation.
Matrix for removal 19 Erem=  90021.2137385818     Crem= 0.000D+00
Matrix for removal 19 Erem=  79341.1124489126     Crem= 0.000D+00
Matrix for removal 19 Erem=  77948.7530240993     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem=  77324.8044325891     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem=  78016.2185880153     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem=  78071.0020767119     Crem= 0.000D+00
Matrix for removal 18 Erem= -27477.1158892399     Crem= 0.000D+00
Matrix for removal 18 Erem=  78126.0376418261     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem=  78123.8364464347     Crem= 0.000D+00
Matrix for removal 18 Erem=  78090.6494618123     Crem= 0.000D+00
Matrix for removal 18 Erem=  78248.1164026055     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem=  87747.5512630399     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem=  77978.3770990641     Crem= 0.000D+00



  Óнâ¾ö·½·¨Âð£¿


  
4Â¥2010-10-14 18:01:38
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»»ØÌû½»Á÷
Ã×Ãײ»ÉÙ¹þ£¬×öÕâô´óÌåϵµÄÓÅ»¯£¬ÏÛĽһÏ¡£
Ô¸ºÃÔËÓë¿ìÀÖ°éËæÄ㣡
5Â¥2010-10-14 21:34:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085602 »¯¹¤×¨Ë¶ 338·Ö Çóµ÷¼Á +12 ·³ÕСç÷ 2026-03-27 12/600 2026-03-28 15:41 by L135790
[¿¼ÑÐ] ѹ¹ú¼ÒÒ»ÇøÏߣ¬Çóµ¼Ê¦ÊÕÁô£¬Óж÷±ØÐ»£¡ +6 ÃÔÈ˵Ĺþ¹þ 2026-03-28 6/300 2026-03-28 14:19 by ÌÆãå¶ù
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ²ÄÁÏcailiao 2026-03-21 6/300 2026-03-28 13:14 by ÌÆãå¶ù
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿085601²ÄÁϹ¤³Ìר˶ | ×Ü·Ö272 | +6 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 6/300 2026-03-28 11:02 by gjlllb
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] 292Çóµ÷¼Á +14 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 15/750 2026-03-28 08:45 by WYUMater
[¿¼ÑÐ] 0703»¯Ñ§/290Çóµ÷¼Á/±¾¿Æ¾­Àú·á¸»/¹¤¿ÆÒ²¿É +9 µ¤ÇàÄÌ¸Ç 2026-03-26 10/500 2026-03-28 07:45 by barnett0632
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] 272Çóµ÷¼Á +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-27 17:23 by laoshidan
[¿¼ÑÐ] 283Çóµ÷¼Á£¨080500£© +4 A child 2026-03-27 4/200 2026-03-27 15:34 by XPUÀîÇì
[¿¼ÑÐ] 322Çóµ÷¼Á +4 ÎÒÕæµÄºÜÏëѧϰ 2026-03-23 4/200 2026-03-27 13:51 by ÑîÑîÑî×Ï
[¿¼ÑÐ] 324Çóµ÷¼Á +5 hanamiko 2026-03-26 5/250 2026-03-27 10:33 by wangjy2002
[¿¼ÑÐ] ²ÄÁÏѧ˶333Çóµ÷¼Á +8 ±±µÀÏï 2026-03-24 8/400 2026-03-27 10:18 by ÎÒÊÇС¿µ
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +10 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +8 Æ¥¿Ëi 2026-03-23 8/400 2026-03-27 08:11 by hypershenger
[¿¼ÑÐ] 327Çóµ÷¼Á +7 prayer13 2026-03-23 7/350 2026-03-26 20:48 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 325Çóµ÷¼Á +3 Aoyijiang 2026-03-23 3/150 2026-03-26 20:46 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 336»¯¹¤µ÷¼Á +4 Íõ´ó̹1 2026-03-23 5/250 2026-03-23 18:32 by allen-yin
[¿¼ÑÐ] 328Çóµ÷¼Á +4 LHHL66 2026-03-23 4/200 2026-03-23 14:55 by lbsjt
[¿¼ÑÐ] 070300£¬Ò»Ö¾Ô¸±±º½320Çóµ÷¼Á +3 Jerry0216 2026-03-22 5/250 2026-03-23 09:16 by ¡£¡£ÌÃÌÃ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û