Znn3bq.jpeg
²é¿´: 1864  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ءį

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] CPУÕýµÄ±ØÒªÐÔ£¿

֮ǰ¿´¹ýһƪJCPÎÄÏ×£¬¹ØÓÚDFTÖз½·¨Ñ§µÄÌÖÂÛ£¬ÓÐÒ»Ïî±ãÊÇnon-CPµÄÎÊÌ⣬˵Ӧ¸ÃÓÃtriple--¦Æ£¬½á¹û²Å»á±È½Ï¿ÉÐÅ£¬àÅ£¬ÊÇ˵µÄDFT

ÏÖÔÚ¼ÆËãµÄÒ»¸öÈõ×÷ÓÃÌåϵ£¬ÔÚmp3£¬mp4/AVDZÏ£¬Ï໥×÷ÓÃÄÜÓëʵÑéÖµÏà¹ØÐÔ×Ô¼º¾õµÃ»¹ÐУ¬·Ö±ðÆ«²î20%£¬5%£¬2%£¬ 20%ÄǸö¿ÉÄÜÊÇÒòΪ×÷ÓÃÄܱȽÏС£¬Ïà¶ÔÆ«²î»á´óһЩ£¬µ«ÊÇÕâЩ¶¼Ã»ÓÐ×ö¹ýCP£¬CCSD£¨T£©/AVDZµÄ»°µ¹ÊDZÈʵÑéֵƫ´ó£¬×öÍêCPÖ®ºó¿ÉÄܸúʵÑéÖµÎǺÏÒ²½ÏºÃ£¬µ«ÊÇ»¹Ã»ÓÐ×ö

ÒòΪ¼ÆËãÌõ¼þµÄÏÞÖÆ£¬ÕâЩ»ù±¾²»ÄÜ×öAVTZµÄ¼ÆË㣬AVDZµÄ¼ÆËãÁ¿ÒѾ­ºÜ´óÁË......µ«ÊÇÌåϵ±È½Ïϵͳ£¬Ó¦¸Ã»¹Ëã±È½ÏУ¬ÓÖÓÐһЩDZÔÚÓ¦Óã¬Ïë×ۺϸ÷ÖÖÀàÐÍDFTÌÖÂÛºó£¬Í¶¸öºÃµãµÄÔÓÖ¾£¬¼¯ÖÐÔÚÓÚºáÏò¶Ô±È£¬·ÖÎö×÷Óñ¾ÖÊ£¬ÄÇôCPУÕýÒ»¶¨ÊDZØÒªµÄô£¿

»¹Çë²»ÁߴͽÌ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ءį

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by fichte at 2011-05-27 11:13:51:
¿ÉÄÜ¿ÉÒÔ³¢ÊÔÒ»ÏÂdef-TZVPPDÕâÖÖsegmented contractedµÄ»ù×é(J. Chem. Phys. 133, 134105 (2010), ÒÔ¼°basis set exchangeÍøÕ¾); ÔÚ¸ß˹ÉÏ»á±ÈDunningµÄЧÂʸßÒ»µã

ÁíÍâ²Î¿¼ÀàËÆW-n/HEATÕâЩ¸´ºÏ·½·¨µÄ˼· ...

ÓйØÄú˵µÄµÚ¶þÖÖ·½·¨Ö®Ç°Ã»ÓÐÓùý£¬ÇëÎÊÄúÓÐÏà¹ØÎÄÏ×ô£¿
µÚÒ»ÖÖ·½·¨°³¿¼ÂÇÒ»ÏÂÔÚ¸úÀÏʦÉÌÁ¿ÉÌÁ¿
лл£¡~
6Â¥2011-05-27 13:39:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

lxying

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
ءį(½ð±Ò+3): 2011-05-27 10:32:21
gmy1990(½ð±Ò+2): ¶àЩ½»Á÷£¡ 2011-05-27 13:49:42
ءį(½ð±Ò+7): 2011-05-28 08:22:07
Ò»°ãÀ´ËµBSSE²»»áºÜ´ó£¬Èç¹ûÄãµÄÏ໥×÷ÓñȽÏÇ¿£¬ÄÇôBSSE¾ÍÏÔµÃ΢²»×ãµÀ£¬
Èç¹ûÏ໥×÷ÓñȽÏÈõ£¬ÄÇôÕâÊÇBSSE¾Í±È½ÏÖØÒªÁË¡£
BSSEÊÇÓÉÓÚ¼ÆËã±¾ÉíµÄÎÊÌ⣬Ӧ¸Ã˵À´£¬ËùÓеĻù×é¶¼Ó¦¸Ã¿¼ÂÇ£¬µ«Ò²Óë»ù×éµÄ´óСÓйء£
Ã÷Ìì»á¸üºÃ£¡
2Â¥2011-05-27 10:13:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ءį

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by lxying at 2011-05-27 10:13:16:
Ò»°ãÀ´ËµBSSE²»»áºÜ´ó£¬Èç¹ûÄãµÄÏ໥×÷ÓñȽÏÇ¿£¬ÄÇôBSSE¾ÍÏÔµÃ΢²»×ãµÀ£¬
Èç¹ûÏ໥×÷ÓñȽÏÈõ£¬ÄÇôÕâÊÇBSSE¾Í±È½ÏÖØÒªÁË¡£
BSSEÊÇÓÉÓÚ¼ÆËã±¾ÉíµÄÎÊÌ⣬Ӧ¸Ã˵À´£¬ËùÓеĻù×é¶¼Ó¦¸Ã¿¼ÂÇ£¬µ«Ò²Óë»ù×éµÄ´óСÓйء£

Õâ¸öÌåϵµÄBSSE²î²»¶àÔÚ0.5¸öǧ¿¨×óÓÒ£¬µ«ÊÇÏ໥×÷ÓÃÄÜ£¬ÔÚÕâ¸öϵÁÐÀïÃæ£¬´ÓÁãµã¼¸¸öǧ¿¨µ½¶þÊ®¸öǧ¿¨×óÓÒ£¬ËùÒÔ˵ÏÖÔÚ²ÅÔÚ¿¼ÂǾ¿¾¹Òª²»ÒªÔö¼ÓÕâÒ»Ï¹Ø¼üÊÇÏÖÔÚ¸úʵÑéÖµºÜÌù½üÁ˰¡......¶øÇÒÕâÆª¶«Î÷µÄÖØµã²»ÔÚÓÚ¾ø¶ÔÖµ£¬¶øÔÚÓÚ²»Í¬ÌåϵÖÐ×÷ÓÃÄܵÄÇ¿Èõ¶Ô±È£¬Äú¾õµÃÈç¹û²»¼ÓBSSEÕâÒ»ÏͶ¸åµÄʱºò»á²»»áÓÐÓ²ÉË£¿
3Â¥2011-05-27 10:26:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fichte

Í­³æ (СÓÐÃûÆø)

¡ï ¡ï
gmy1990(½ð±Ò+2): ¶àЩ½»Á÷£¡ 2011-05-27 13:49:55
ÒýÓûØÌû:
ÒòΪ¼ÆËãÌõ¼þµÄÏÞÖÆ£¬ÕâЩ»ù±¾²»ÄÜ×öAVTZµÄ¼ÆËã

¿ÉÄÜ¿ÉÒÔ³¢ÊÔÒ»ÏÂdef-TZVPPDÕâÖÖsegmented contractedµÄ»ù×é(J. Chem. Phys. 133, 134105 (2010), ÒÔ¼°basis set exchangeÍøÕ¾); ÔÚ¸ß˹ÉÏ»á±ÈDunningµÄЧÂʸßÒ»µã

ÁíÍâ²Î¿¼ÀàËÆW-n/HEATÕâЩ¸´ºÏ·½·¨µÄ˼·£¬ÔÚCCSDµÈ¼¶ÉÏÓÃTZµÄ»ù×é,(T)ÐÞÕýÓÃСһµãµÄ»ù×飬ҲÊÇÒ»ÖÖÍ×Э

ÒÔ¼°ORCAÉϵÄRI-CCSD(T)...
Tellmethestoryofyoursoul.Lookatmewithoutturningyoureyesaway.YouthinkthatIamnon-existent.
4Â¥2011-05-27 11:13:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÏà¹Ø×¨Òµ344Çóµ÷¼ÁË«·Ç¹¤¿ÆÑ§Ð£»ò¿ÎÌâ×é +9 hualkop 2026-04-12 9/450 2026-04-12 22:41 by kyle12138
[¿¼ÑÐ] 339Çóµ÷¼Á +3 hanwudada 2026-04-12 3/150 2026-04-12 21:43 by lbsjt
[¿¼ÑÐ] »¯Ñ§¹¤³Ìµ÷¼Á289 +44 yangæÃ 2026-04-07 50/2500 2026-04-12 02:36 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] 312Çóµ÷¼Á +6 Àîºè·É·É 2026-04-06 6/300 2026-04-12 00:34 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 331Çóµ÷¼Á +5 Íõ¹ú˧ 2026-04-11 5/250 2026-04-11 22:56 by Ϫ½§Á÷Ë®
[¿¼ÑÐ] 267Çóµ÷¼Á +8 ÔÙæҲҪ³Ô·¹°¡ 2026-04-09 8/400 2026-04-11 21:42 by cfdbai
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 ban°àСÆß 2026-04-11 3/150 2026-04-11 20:48 by may_ÐÂÓî
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] µ÷¼Á +5 ÎĵÀÐÇ̨ 2026-04-11 5/250 2026-04-11 15:01 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +7 Íôij. 2026-04-09 7/350 2026-04-11 14:37 by luhong1990
[¿¼ÑÐ] Çóµ÷¼Á +10 Á§ÜÔÒ»¶¨Éϰ¶ 2026-04-10 10/500 2026-04-11 13:31 by 1005715100
[¿¼ÑÐ] 311Çóµ÷¼Á +13 xypÏë¶ÁÊé 2026-04-10 14/700 2026-04-11 09:41 by Öí»á·É
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +4 Rubt 2026-04-09 4/200 2026-04-10 19:51 by chemisry
[¿¼ÑÐ] ³õÊÔ261 +3 AshtÉÙ 2026-04-10 6/300 2026-04-10 16:38 by AshtÉÙ
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷½»»úеר˶Çóµ÷¼Á +8 ÇóÉϰ¶µÄСÍõ 2026-04-10 8/400 2026-04-10 15:09 by hemengdong
[¿¼ÑÐ] 0702ÎïÀíѧѧ˶299Çóµ÷¼Á +6 ÆîÆâÁ¬ 2026-04-06 6/300 2026-04-10 11:10 by Roomoo
[¿¼ÑÐ] ²ÄÁÏר˶³õÊÔ·Ö332Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬ +12 ¹ÊÈË?? 2026-04-09 12/600 2026-04-09 18:34 by Ccclqqq
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏôóÉúÎïѧ332Çóµ÷¼Á +10 ³Ø³Ø³Ø³Ø³Ø³Ø 2026-04-08 10/500 2026-04-09 17:10 by ¶À×íÃι³Ç
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +13 ÏàÐűػá¹ââÍòÕ 2026-04-06 16/800 2026-04-09 13:54 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ª´ó»¯Ñ§327Çóµ÷¼Á +12 ÍõÍõ°×ʯ 2026-04-06 13/650 2026-04-08 16:05 by luoyongfeng
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û