24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1834  |  »Ø¸´: 4

fangyongxinxi

гæ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ÈçºÎÖªµÀ¸÷¸öÔ­×ÓµÄSTO¹ìµÀÖ¸Êý£¿ ÒÑÓÐ2È˲ÎÓë

¿´Á¿»¯¼ÆËã»ù´¡ÖªÊ¶£¬ÔÚ¿´µ½¡¶¼ÆË㻯ѧ£º»ù±¾Ô­ÀíºÍ´ÓÍ·Ëã·¨¡·Öвᣬ
51Ò³£¬Ìáµ½£º
¡°STOÖ¸Êý±ê×¼»¯£¬¼´°Ñ sto ÖÐµÄ alpha ±äΪ1£¬¡±
52Ò³Ìáµ½£º
¡°ÓÃGTOÄâºÏ·Ç±ê×¼»¯STO£¬¼´STO ÖеÄalpha²»ÊÇ1Çé¿ö".  ²¢ÔÚ 54Ò³ ¾ÙÁ˸öÀý×Ó£¬Ëµ ¡°BeÔ­×Ó 1s STO¹ìµÀÖ¸Êý alpha = 3.6848¡±

ÎÒµÄÎÊÌâÊÇ£ºÈçºÎÖªµÀ¸÷¸öÔ­×ÓµÄSTO ¹ìµÀÖ¸Êý£¿»òÄı¾ÊéÉÏÓнéÉÜ¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


fangyongxinxi(½ð±Ò+10):ºÜרҵ¡£Ë³±ãÎÊÏ£¬Äã×Ô¼ºÐ´¹ýhartree fock ¼ÆËãµÄÔ´´úÂëÂ𣿠2010-08-11 09:17:14
»ñµÃSTOµÄÖ¸Êý·½·¨²»ÊÇΨһµÄ£¬Òª¿´ÒÔʲôΪ±ê×¼£¬ÒÔ¼°ÔÚʲôÌõ¼þÏ¡£
slaterÔøÖ¸³ö¿ÉÒÔÓÃÒ»¸öSTO½üËÆ±í´ïÒ»¸öAO£¬²¢Ìá³ö¿ÉÒÔÓÃ(Z-s)/nÀ´×÷Ϊ½üËÆµÄ¹ìµÀÖ¸Êý£¬ÆäÖÐZÊǺ˵çºÉ£¬sÊǺ˵çºÉÆÁ±Î³£Êý£¬nÊǹìµÀÖ÷Á¿×ÓÊý£¬ÕâÊÇ×î¼òµ¥µÄ·½·¨£¬µ«ÊÇÊÇ´¿¾­ÑéÐԵ쬶øÇÒµ±n>=4ʱ²¢²»¿É¿¿¡£ÓÉÓÚÁ¿×Ó»¯Ñ§¼ÆËã×î¸ÐÐËȤµÄÐÔÖʾÍÊÇÄÜÁ¿£¬ËùÒÔ»ñµÃ¹ìµÀÖ¸Êý×îͨ³£µÄ·½·¨¾ÍÊÇÕÒµ½ÁîÌåϵÄÜÁ¿×îµÍµÄÒ»Ì×¹ìµÀÖ¸Êý¡£Ò»¸öAOÓÃÒ»¸öSTOÒÔ¼°Ò»¸öAOÓöà¸öSTOÕ¹¿ªÊ±£¬ÒÔ¼ÆËãÔ­×ÓÄÜÁ¿Îª±ê×¼»ñµÃ¹ìµÀÖ¸Êý£¨°üÀ¨Õ¹¿ªÏµÊý£©¶¼ÓÐÈË×ö¹ý¡£È»¶øÁ¿×Ó»¯Ñ§¸ü¸ÐÐËȤµÄÊÇ·Ö×ÓÌåϵ¶ø²»ÊǹÂÁ¢Ô­×Ó£¬ÔÚ·Ö×Ó»·¾³ºÍ×ÔÓÉ״̬ÏÂ×îÓŹìµÀÖ¸ÊýÏà²îºÜ´ó£¬¶øÇÒÔÚ²»Í¬·Ö×ÓÖÐ×îÓŹìµÀÖ¸ÊýÒ²ÓÐËù²î±ð£¬ËùÒÔΪÁËÆÕÊÊÐÔ£¬popleÔÚÄâºÏSTO-nG»ù×é²ÎÊýʱÓõÄÊÇ·Ö×Ó»·¾³ÏÂ×îÓŵÄSTO£¬Ò²¾ÍÊÇÆ½¾ù¿¼ÂÇÁ˶à¸öС·Ö×ÓÄÜÁ¿µÄ¼ÆËã½á¹û¶øµÃµ½µÄ¹ìµÀÖ¸Êý£¬¼ûJCP,51,2657¡£
2Â¥2010-08-10 22:44:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ó²¹ÇÍ·007

Ìú³æ (³õÈëÎÄ̳)

Ò»¶¨Òª¶¥Ò»Ï£¬¶àл´óÉñ£¡
3Â¥2018-11-03 16:18:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chubaby

гæ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÎÒºÍÄãÓöµ½ÁËͬÑùµÄÎÊÌ⣬ÇëÎÊÄãÊÇÔõô½â¾öµÄ£¿ÓÐûÓйØÓÚSTO¹ìµÀÖ¸ÊýµÄÁ´½Ó£¿
4Â¥2018-12-26 20:15:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chubaby

гæ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by Ó²¹ÇÍ·007 at 2018-11-03 16:18:58
Ò»¶¨Òª¶¥Ò»Ï£¬¶àл´óÉñ£¡

ÇëÎÊ´óÉñÓÐûÓйØÓÚ¼ÆËãSTO¹ìµÀÖ¸ÊýµÄÁ´½Ó»òÕßÊé¼®£¬ÔõôËã³ö¡°BeÔ­×Ó 1s STO¹ìµÀÖ¸Êý alpha = 3.6848"
5Â¥2018-12-26 20:17:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ fangyongxinxi µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +7 СÄô°®Ñ§Ï° 2026-04-11 10/500 2026-04-14 01:37 by wulijun2012
[¿¼ÑÐ] 08¹¤Ñ§ 309·ÖÇóµ÷¼Á +7 Yin DY 2026-04-08 7/350 2026-04-13 22:50 by pies112
[¿¼ÑÐ] ¿¼Ñе÷¼Á +11 ³¤¹­°Á 2026-04-13 12/600 2026-04-13 22:48 by pies112
[¿¼ÑÐ] 290Çóµ÷¼Á +16 luoziheng 2026-04-10 16/800 2026-04-13 20:34 by biomen
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +9 ÏàÐűػá¹ââÍòÕ 2026-04-07 10/500 2026-04-13 10:20 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] ¿¼ÑжþÂÖµ÷¼Á +10 ¹ÊÈË?? 2026-04-09 10/500 2026-04-13 09:55 by szhize
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¹¤085600 331·Ö +7 ÌìÏÂww 2026-04-09 7/350 2026-04-13 09:01 by lhj2009
[¿¼ÑÐ] Çóµ÷¼Á288 +7 ioodiiij 2026-04-10 9/450 2026-04-13 08:33 by Hayaay
[¿¼ÑÐ] ÉúÎïѧ308Çóµ÷¼Á +5 ÏàÐűػá¹ââÍòÕ 2026-04-11 5/250 2026-04-12 18:14 by zhouxiaoyu
[¿¼ÑÐ] 291Çóµ÷¼Á +8 ¹ØÒä±±. 2026-04-11 8/400 2026-04-12 09:32 by ÄæË®³Ë·ç
[¿¼ÑÐ] 267Çóµ÷¼Á +8 ÔÙæҲҪ³Ô·¹°¡ 2026-04-09 8/400 2026-04-11 21:42 by cfdbai
[½Ìʦ֮¼Ò] ÇëÎʵØÀí¡¢Ò£¸Ð·½Ã棬¿ÉÒÔ×öÄÄЩºáÏòÏîÄ¿°¡£¬×ÝÏòÍê²»³É¿¼ºË°¡ +3 ½õÒÂÎÀº®Õ½ 2026-04-07 5/250 2026-04-11 20:51 by Ô¥½·
[¿¼ÑÐ] 22408µ÷¼ÁÇóÖú +7 ì±12 2026-04-09 9/450 2026-04-11 09:23 by ŶŶ123
[¿¼ÑÐ] 282£¬µçÆø¹¤³Ìרҵ£¬Çóµ÷¼Á£¬²»Ìôרҵ +9 jggshjkkm 2026-04-10 9/450 2026-04-10 14:55 by ÄæË®³Ë·ç
[¿¼ÑÐ] 337Çóµ÷¼Á +4 Gky09300550£¬ 2026-04-09 4/200 2026-04-09 17:18 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +13 ±ù±ù£¬£¬£¬ 2026-04-07 13/650 2026-04-09 17:01 by Lilly_Li
[¿¼ÑÐ] 085404£¬334·Ö£¬Çóµ÷¼Á +5 sunjie8888 2026-04-08 8/400 2026-04-09 07:26 by sunjie8888
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ0702ÎïÀíѧ305µ÷¼Á +4 Äî³£°² 2026-04-07 6/300 2026-04-08 22:53 by bljnqdcc
[¿¼ÑÐ] »úеר˶273ÇëÇóµ÷¼Á +6 ¸ýÉêÈÉÉê 2026-04-07 6/300 2026-04-08 22:41 by bljnqdcc
[¿¼ÑÐ] ר˶085403£¬291·Ö£¬ÓÐÁ½Æª×¨Àû£¬Ò»¹úÒ»½± +3 ¹þ¼ªßä¹þ¼ªßä 2026-04-07 3/150 2026-04-07 18:21 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û