Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1451  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

µÂ²¼ÂÞÒâF

гæ (³õÈëÎÄ̳)

[ÇóÖú] Çë½Ì¼¸¸öÀíÂÛ·½ÃæµÄÎÊÌâ ÒÑÓÐ1È˲ÎÓë

1. MP·¨¼´Î¢ÈÅ·¨Ð£Õýµç×ÓÏà¹ØÊ±£¬ËùÑ¡µÄ΢ÈÅHÊÇʲô
2. ¶à²Î¿¼MR-PTÊÇÏÈ×ö¼¤·¢»¹ÊÇÏÈ΢ÈÅ£¿
3. ¶à×é̬MCSCFºÍCIÓÐÊ²Ã´Çø±ð£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

µÂ²¼ÂÞÒâF

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by ptf6 at 2014-01-10 23:47:22
Äã˵µÄE1ÊÇָʲô£¿...

ÊǵÚÒ»¼¶Î¢ÈÅУÕýºóµÄÄÜÁ¿¼°E0+E1 ¸Õû˵Çå³þ
5Â¥2014-01-10 23:56:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

ptf6

ľ³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï
gmy1990: ½ð±Ò+3 2014-01-11 01:05:32
µç×ÓÏà¹ØÊǵ¥×é̬HF·½·¨Ïà¶ÔÓÚSchrodinger·½³Ì¾«È·½âÖ®²î£¬ÄÇôFockËã·ûÖÐÒ»¶¨È±ÉÙµç×ÓÏà¹ØÄܲ¿·Ö£¬¶øÕæÊµµÄHamiltonÁ¿ÖÐÔò°üº¬Á˵ç×ÓÏà¹ØÄÜ£¬ÄÇôH-¦²i(Fi)£¨Ê½ÖÐHΪ¾«È·HamiltonÁ¿£¬FiΪµÚi¸öµç×ÓµÄFockËã·û¡£Áã¼¶½üËÆHamiltonÁ¿ÎªFockËã·ûÖ®ºÍ¡££©ÖÐÒ»¶¨°üº¬Á˵ç×ÓÏà¹ØÄÜ£¬µ«ÊÇFockËã·ûÖ®ºÍÖØ¸´¼ÆËãÁ˺ܶàµç×ÓÅųâÄÜ£¬ÓÉH-¦²i(Fi)¼ÆËã³öµÄÄÜÁ¿²»µ¥µ¥Êǵç×ÓÏà¹ØÄÜ£¬»¹°üÀ¨Öظ´µÄµç×ÓÅųâÄÜ£¬½«Öظ´µÄµç×ÓÅųâÄÜÈ¥µô£¬¾ÍµÈµ½ÁË΢ÈÅH'
2Â¥2014-01-10 22:49:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

µÂ²¼ÂÞÒâF

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by ptf6 at 2014-01-10 22:49:13
µç×ÓÏà¹ØÊǵ¥×é̬HF·½·¨Ïà¶ÔÓÚSchrodinger·½³Ì¾«È·½âÖ®²î£¬ÄÇôFockËã·ûÖÐÒ»¶¨È±ÉÙµç×ÓÏà¹ØÄܲ¿·Ö£¬¶øÕæÊµµÄHamiltonÁ¿ÖÐÔò°üº¬Á˵ç×ÓÏà¹ØÄÜ£¬ÄÇôH-¦²i(Fi)£¨Ê½ÖÐHΪ¾«È·HamiltonÁ¿£¬FiΪµÚi¸öµç×ÓµÄFockËã·û¡£Áã¼¶ ...

ÄÇÈç¹û²¨º¯Êýf0=f(scf) ÄÇôE0¾ÍÊÇE(scf) Ϊʲô˵E1²ÅÊÇE(scf)?
3Â¥2014-01-10 22:56:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ptf6

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by µÂ²¼ÂÞÒâF at 2014-01-10 22:56:16
ÄÇÈç¹û²¨º¯Êýf0=f(scf) ÄÇôE0¾ÍÊÇE(scf) Ϊʲô˵E1²ÅÊÇE(scf)?...

Äã˵µÄE1ÊÇָʲô£¿
4Â¥2014-01-10 23:47:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤289·Ö +13 ˶ÐǸ° 2026-04-08 13/650 2026-04-08 23:08 by Äþ¾²ÎÒÐÄ
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +21 Eecho# 2026-04-03 21/1050 2026-04-08 22:55 by Öí»á·É
[¿¼ÑÐ] »úе¹¤³Ì313·ÖÕÒ¹¤¿Æµ÷¼Á +3 ˫һÁ÷±¾¿Æ»úе 2026-04-08 3/150 2026-04-08 20:41 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 325·Ö»¯Ñ§µ÷¼Á +9 15771691647 2026-04-02 9/450 2026-04-08 19:21 by ruoyu867
[¿¼ÑÐ] 307·Ö²ÄÁÏרҵÇóµ÷¼Á +12 Hllºú 2026-04-05 12/600 2026-04-08 16:33 by luoyongfeng
[¿¼ÑÐ] 266Çóµ÷¼Á +18 ÑôÑôÍÛÈû 2026-04-07 18/900 2026-04-08 12:59 by grayjzr
[¿¼ÑÐ] ²ÄÁÏר˶ µ÷¼Á +17 CXN123456 2026-04-03 17/850 2026-04-08 11:10 by lijunpoly
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] 22408 µ÷¼Á²ÄÁÏ +7 ÎÒ½Ðez 2026-04-06 8/400 2026-04-07 17:12 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿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] 085600£¬320·ÖÇóµ÷¼Á +16 ´ó²öС×Ó 2026-04-04 17/850 2026-04-06 07:58 by MOF_Catal
[¿¼ÑÐ] 348Çóµ÷¼Á +3 ³µÀå×Ózzz 2026-04-05 3/150 2026-04-05 20:30 by à£à£à£0119
[¿¼ÑÐ] ¿¼Ñе÷¼Á +11 СsunÒªºÃÔË 2026-04-04 11/550 2026-04-05 08:02 by qlm5820
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-03 4/200 2026-04-04 22:17 by hemengdong
[¿¼ÑÐ] 283Çóµ÷¼Á +4 mcbbc 2026-04-03 5/250 2026-04-04 20:51 by imissbao
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª±±µçÁ¦´óѧ£¨±±¾©£©£¬²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶265£¬Çóµ÷¼Á +11 yelck 2026-04-03 12/600 2026-04-04 19:52 by dongzh2009
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] 315Çóµ÷¼Á +6 ˳Àí³ÉÕÅ 2026-04-03 8/400 2026-04-03 14:04 by °ÙÁéͯ888
[¿¼ÑÐ] ÊýÒ»Ó¢Ò»285Çóµ÷¼Á +7 AZMK 2026-04-03 9/450 2026-04-03 13:03 by ms629
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û