±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2973  |  »Ø¸´: 19

hunter_chen

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] Çó½Ì¹ØÓÚCCSD¼ÆËãµ¥µãÄÜÎÊÌâ

ÔÚÓÃCCSD(T)/cc-pVDZ¼ÆËãµ¥µãÄÜʱ£¬Êä³öÎļþÖкÃÏñûÓÐÓйØÎïÖʵÄìʵÄÊý¾Ý£¬Çó´óÉñÖ¸µ¼Ò»ÏÂÔõÑùµÃµ½ÎïÖʵÄìÊÄØ£¿²»Ê¤¸Ð¼¤£¡£¡£¡
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : C2H3-CCSD.LOG
  • 2014-07-08 15:32:05, 21.98 K

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

hairan

ľ³æ (ÖøÃûдÊÖ)

î§Ë¯Ä¾³æ

¡ï ¡ï ¡ï
zhou2009: ½ð±Ò+3 2014-07-12 10:41:46
ÒýÓûØÌû:
3Â¥: Originally posted by hunter_chen at 2014-07-08 21:41:23
¸ÐлÄãµÄ»Ø¸´£¡freqµÄ¼ÆËãÒªÔÚͬµÈˮƽÏÂÓÅ»¯¹¹Ð͵Ļù´¡ÉϼÆËã²ÅÐаɣ¿ÎÒÖ÷ÒªÊÇ¿´Ò»ÆªÎÄÏ×ÀïÃæÓÃÁËQCISD(T)/cc-pVTZ//MP2/cc-pvdz·½·¨½øÐмÆËãµÃµ½ÁË·´Ó¦ìʵÄÊý¾Ý£¬µ«ÊÇÕâÖÖ·½·¨ÏÂQCISD(T)/cc-pVTZÓ¦¸Ã¾ÍÖ»ÊÇÓÃÀ´¼Æ ...

ÆÕ±éµÄ×ö·¨ÊÇÔڵ͵ȼ¶ÏÂ×÷ÁËÆµÂʼÆËã¿ÉÒԵõ½°üÀ¨ìÊÔÚÄÚµÄÈÈÁ¦Ñ§Ð£Õý¡£
ÔÚÔËÐÐÁ˸ߵȼ¶µÄµ¥µã¼ÆËãºó½«µÍµÈ¼¶µÃµ½µÄУÕýÊý¾Ý¼Óµ½¸ßµÈ¼¶µÄµ¥µãÄÜÁ¿ÉÏÈ¥¡£

Õâô×öÊÇÒ»¶¨µÄ¾­ÑéÒÀ¾ÝµÄ£ºÈÈÁ¦Ñ§Ð£Õý¶ÔÀíÂ۵ȼ¶²»ÊǺÜÃô¸Ð£¬¼´¸ßµÈ¼¶ºÍµÍµÈ¼¶·½·¨µÃµ½ÈÈÁ¦Ñ§Ð£ÕýÊýÖµ²î²»¶à¡£
¾ÝȨÍþ±¨Ö½µ÷²é£¬84%µÄÇàÉÙÄê·¸×ïÕßÓÐÍæµç×ÓÓÎÏ·µÄ¾­Àú£¬¹ÊÓ¦¸Ã½ûÖ¹¾­Óªµç×ÓÓÎÏ·¡£¾ÝÎÒÃÇËùÖª£¬100%µÄÇàÉÙÄê·¸×ïÕßÓд©Ð¬µÄ¾­Àú£¬¹ÊÖÆÐ¬³§Ó¦¸ÃÍ£Òµ¡£
15Â¥2014-07-11 12:24:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009: ½ð±Ò+3 2014-07-09 11:26:48
hunter_chen: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2014-07-09 11:33:31
ÈÈÁ¦Ñ§Êý¾ÝÊÇÔÚ¼ÆËãÆµÂʵÄʱºòËã³öÀ´µÄ£¡¼ÓÉÏfreq¾ÍÐУ¬µ«ÊÇҪעÒâµÄÊÇËãfreqºÜºÄ×ÊÔ´£¬¶øÇÒ»¹ÒªÓÃÕâô¸ßµÈ¼¶µÄ·½·¨£¬¸üºÄ£¡ËùÒÔ²»½¨ÒéËæ±ã×ö

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
2Â¥2014-07-08 21:26:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hunter_chen

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by youyno at 2014-07-08 21:26:32
ÈÈÁ¦Ñ§Êý¾ÝÊÇÔÚ¼ÆËãÆµÂʵÄʱºòËã³öÀ´µÄ£¡¼ÓÉÏfreq¾ÍÐУ¬µ«ÊÇҪעÒâµÄÊÇËãfreqºÜºÄ×ÊÔ´£¬¶øÇÒ»¹ÒªÓÃÕâô¸ßµÈ¼¶µÄ·½·¨£¬¸üºÄ£¡ËùÒÔ²»½¨ÒéËæ±ã×ö

¸ÐлÄãµÄ»Ø¸´£¡freqµÄ¼ÆËãÒªÔÚͬµÈˮƽÏÂÓÅ»¯¹¹Ð͵Ļù´¡ÉϼÆËã²ÅÐаɣ¿ÎÒÖ÷ÒªÊÇ¿´Ò»ÆªÎÄÏ×ÀïÃæÓÃÁËQCISD(T)/cc-pVTZ//MP2/cc-pvdz·½·¨½øÐмÆËãµÃµ½ÁË·´Ó¦ìʵÄÊý¾Ý£¬µ«ÊÇÕâÖÖ·½·¨ÏÂQCISD(T)/cc-pVTZÓ¦¸Ã¾ÍÖ»ÊÇÓÃÀ´¼ÆËãµ¥µãÄܵİɣ¬²»ÖªËûÊÇÔõôµÃµ½µÄ·´Ó¦ìÊ¡­¡­
3Â¥2014-07-08 21:41:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ÒýÓûØÌû:
3Â¥: Originally posted by hunter_chen at 2014-07-08 21:41:23
¸ÐлÄãµÄ»Ø¸´£¡freqµÄ¼ÆËãÒªÔÚͬµÈˮƽÏÂÓÅ»¯¹¹Ð͵Ļù´¡ÉϼÆËã²ÅÐаɣ¿ÎÒÖ÷ÒªÊÇ¿´Ò»ÆªÎÄÏ×ÀïÃæÓÃÁËQCISD(T)/cc-pVTZ//MP2/cc-pvdz·½·¨½øÐмÆËãµÃµ½ÁË·´Ó¦ìʵÄÊý¾Ý£¬µ«ÊÇÕâÖÖ·½·¨ÏÂQCISD(T)/cc-pVTZÓ¦¸Ã¾ÍÖ»ÊÇÓÃÀ´¼Æ ...

û¿´µ½¡°//¡±Ã´£¿
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2014-07-08 21:44:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hunter_chen

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by beefly at 2014-07-08 21:44:09
û¿´µ½¡°//¡±Ã´£¿...

¡°//¡±²»ÊDZíʾÓúóÃæµÄ·½·¨½øÐÐÓÅ»¯£¬È»ºóÔÚÓÅ»¯µÄ½á¹ûÉÏÓÃÇ°ÃæµÄ·½·¨½øÐе¥µãÄܼÆË㣿
5Â¥2014-07-08 22:00:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by hunter_chen at 2014-07-08 22:00:47
¡°//¡±²»ÊDZíʾÓúóÃæµÄ·½·¨½øÐÐÓÅ»¯£¬È»ºóÔÚÓÅ»¯µÄ½á¹ûÉÏÓÃÇ°ÃæµÄ·½·¨½øÐе¥µãÄܼÆË㣿...

Êǵģ¡

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
6Â¥2014-07-08 22:03:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·ÉÐÐÄñ

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
hunter_chen: ½ð±Ò+2, ¡ïÓаïÖú 2014-07-09 11:34:31
ÄãûÓмÆË㵱ȻûÓУ¬¼ÌÐø¼ÆË㣬°´ÕÕ×Ô¼ºµÄ»úÆ÷µÄºÃ»µÌôѡһ¸öºÏÊʵķ½·¨
¿ìÀÖ°É
7Â¥2014-07-08 22:05:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hunter_chen

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
7Â¥: Originally posted by ·ÉÐÐÄñ at 2014-07-08 22:05:18
ÄãûÓмÆË㵱ȻûÓУ¬¼ÌÐø¼ÆË㣬°´ÕÕ×Ô¼ºµÄ»úÆ÷µÄºÃ»µÌôѡһ¸öºÏÊʵķ½·¨

¸Ðл´ó¼ÒµÄ»Ø¸´£¡²»ºÃÒâ˼£¬ÎÒÈëÃÅʱ¼ä²»³¤£¬ÎÊÌâ¿ÉÄܱȽÏС°×£¬»¹Çë´óÉñ¼ûÁ¡£ÎÒ¾õµÃÈç¹û¼ÌÐøÊ¹ÓÃQCISD(T)/cc-pVTZ·½·¨½øÐÐfreq¼ÆËã»ñµÃ·´Ó¦ìʵϰ£¬¿Ï¶¨ÒªÔÚÕâ¸öˮƽϽøÐÐÓÅ»¯£¬ÄÇôÎÄÏ×ÖеÄMP2/cc-pvdzÓÐʲôÒâÒåÄØ£¿
8Â¥2014-07-08 22:20:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
hunter_chen: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2014-07-09 11:34:45
hunter_chen: ½ð±Ò+4, ¡ï¡ï¡ïºÜÓаïÖú 2014-07-10 21:04:00
ÒýÓûØÌû:
8Â¥: Originally posted by hunter_chen at 2014-07-08 22:20:58
¸Ðл´ó¼ÒµÄ»Ø¸´£¡²»ºÃÒâ˼£¬ÎÒÈëÃÅʱ¼ä²»³¤£¬ÎÊÌâ¿ÉÄܱȽÏС°×£¬»¹Çë´óÉñ¼ûÁ¡£ÎÒ¾õµÃÈç¹û¼ÌÐøÊ¹ÓÃQCISD(T)/cc-pVTZ·½·¨½øÐÐfreq¼ÆËã»ñµÃ·´Ó¦ìʵϰ£¬¿Ï¶¨ÒªÔÚÕâ¸öˮƽϽøÐÐÓÅ»¯£¬ÄÇôÎÄÏ×ÖеÄMP2/cc-pvdzÓÐʲôÒâ ...

ÓÐÒâÒå°¡£¬ÎÄÏ×ÊÇÓÃMP2½øÐнṹÓÅ»¯£¬ÔÙÓÃQCISD£¨T£©Ëãµ¥µãÄÜ»òÄÜÁ¿Ð£Õý£¬ËãÆµÂÊÐèÒªÊǺͽṹÓÅ»¯ÏàͬµÄÀíÂÛˮƽ£¬Ò²¾ÍÊÇMP2£¬²»ÐèÒªQCISD
9Â¥2014-07-09 08:18:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hunter_chen

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
9Â¥: Originally posted by ǹÏÂÓλê at 2014-07-09 08:18:24
ÓÐÒâÒå°¡£¬ÎÄÏ×ÊÇÓÃMP2½øÐнṹÓÅ»¯£¬ÔÙÓÃQCISD£¨T£©Ëãµ¥µãÄÜ»òÄÜÁ¿Ð£Õý£¬ËãÆµÂÊÐèÒªÊǺͽṹÓÅ»¯ÏàͬµÄÀíÂÛˮƽ£¬Ò²¾ÍÊÇMP2£¬²»ÐèÒªQCISD...

ÄÇËûÔÚQCISD(T)/cc-pVTZˮƽϵÄìÊÓÖÊÇÈçºÎµÃµ½µÄÄØ£¿
10Â¥2014-07-09 09:18:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hunter_chen µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 331Çóµ÷¼Á +4 ÓÚÕ÷yz 2026-04-05 4/200 2026-04-05 19:56 by Ñо¿Éúµ÷¼Á-²ÄÁÏ
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-30 10/500 2026-04-05 17:57 by jj987
[¿¼ÑÐ] 323Çóµ÷¼Á£¨¼ÆËã»úÊÓ¾õºÍ´óÄ£ÐÍÏîÄ¿¾­Àú£© +3 chaoxiicy 2026-03-31 3/150 2026-04-05 10:33 by zhq0425
[¿¼ÑÐ] ÄÐÉú£¬Ò»Ö¾Ô¸»¦9ÉúÎïѧ071000£¬³õÊÔ308Çóµ÷¼Á +3 Áõīī 2026-04-04 3/150 2026-04-05 08:26 by barlinike
[¿¼ÑÐ] ¿É¿çרҵµ÷¼Á +3 ÖÜµÄµÃµØ 2026-04-04 6/300 2026-04-04 22:21 by barlinike
[¿¼ÑÐ] 359Çóµ÷¼Á +7 hhhhaaaa$ 2026-04-04 7/350 2026-04-04 18:49 by imissbao
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +7 1915668 2026-04-04 7/350 2026-04-04 17:21 by °¡¿¡£¡
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 0856£¬269·ÖÇóµ÷¼Á +15 ÓÐѧÉϾÍÐÐÇóÇóÁ 2026-03-30 18/900 2026-04-03 16:50 by melodiousnow
[¿¼ÑÐ] ѧ˶»úе¹¤³Ì303Çóµ÷¼Á +6 ÎÞÃûËùÒÔ½ÐÎâÃ÷ 2026-03-30 7/350 2026-04-03 16:48 by asdfzly
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á Ò»Ö¾Ô¸Äϲý´óѧ 328·Ö +5 yyy..... 2026-04-03 5/250 2026-04-03 13:46 by °ÙÁéͯ888
[¿¼ÑÐ] 326Çóµ÷¼Á +10 áÌáÌ×Ð 2026-04-02 10/500 2026-04-03 09:08 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-02 11/550 2026-04-02 20:16 by yulian1987
[¿¼ÑÐ] 362Çóµ÷¼Á +14 Î÷ÄϽ»²ÄÁÏר˶3 2026-03-31 14/700 2026-04-02 17:50 by yunlongyang
[¿¼ÑÐ] 348Çóµ÷¼Á +11 zzzzyk123 2026-04-01 11/550 2026-04-02 16:52 by Wang200018
[¿¼ÑÐ] 348Çóµ÷¼Á +6 ÎâÑå׿24k 2026-04-02 6/300 2026-04-02 14:07 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] ÄÜÔ´¶¯Á¦ µ÷¼Á +3 ²»ÆÆ²»Á¢0 2026-04-02 3/150 2026-04-02 12:46 by ffffjjjj
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ¼ÆËã»úר˶£¬³õÊÔ373£¬Áù¼¶Í¨¹ý£¬ +3 ¼ÆËã»ú×·ÃÎÈË 2026-04-01 3/150 2026-04-02 07:57 by fxue1114
[¿¼²©] ²ÄÁÏרҵÉ격 +5 ¶ÅÓêæÃdyt 2026-03-29 5/250 2026-03-31 11:19 by oooqiao
[¿¼ÑÐ] ¼ª´óÉúÎïѧ326·ÖÇóµ÷¼Á +3 sunnyupup 2026-03-31 3/150 2026-03-31 09:28 by longlotian
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û