±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3278  |  »Ø¸´: 12

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï ¡ï ¡ï ¡ï
zhou2009: ½ð±Ò+5 2014-03-30 05:26:12
²»ÏñÇ°ÃæÁ¬¸öǰ±²ÄÇôÀ÷º¦£¬ÎÒÊǸöÀϲËÄñ¡£Éϴο´µ½ÄãµÄÌû×Ó£¬ºÃÏñºÍÄã˵¹ýÓÃGaussian´¦ÀíÕâÑùµÄÌåϵ²»ÊǺܺã¬Èç¹ûÄãÓÐDmol3µÄ°æÈ¨£¬½¨Ò黹ÊÇÓÃPBE-D/DNP/COSMOÈܼÁ»¯µÄˮƽÀ´×ö±È½ÏºÃ£¬ÖÁÉÙÄܹ»±£Ö¤Ä£ÐÍ»¹Äܹ»ÉÔ΢ºÏÀíһЩ¡£

Ʋ¿ªÊ²Ã´³ÌÐò£¬ÓлúÎïÓë±íÃæµÄÎü¸½ÄãÖªµÀÊÇÒÀ¿¿¾²µçÁ¦»òÊÇÇâ¼ü£¬ºÜÏÔÈ»B3LYP²»ÊǺõÄÑ¡Ôñ£¬µ«ÊǸüºÃµÄ·ºº¯¶ÔÓÚÕâ¸öÌåϵÏÔÈ»¼ÆËãËٶȺÜÂý¡£ÔÙÍËÒ»²½£¬¼´±ãÓÃGaussian£¬Ö±½Ó²ÉÓÃqc²»ÊǸöºÃ°ì·¨£¬¼ÆËãËÙ¶ÈÂýºÜ¶à£¬Èç¹û¹¹ÐͲ»¹»ºÏÀí£¬¾ÍËã²ÉÓÃÇ¿ÖÆÊÕÁ²Ò²½â¾ö²»ÁËʲôÎÊÌâ¡£

ÎÒ²»ÖªµÀÄãÖ¸µÄMSϵÄÓÅ»¯ÊÇÔõô¸öÀíÂÛˮƽÓÅ»¯£¬Æ½Ã沨µÄ·½·¨¶ÔÓÚÖÜÆÚÌåϵÏÔÈ»¾«È·Ò»Ð©£¬Dmol3¼ÆËãËÙ»¹¿ÉÒÔ£¬¾«¶ÈÂÔ²îһЩ£¬ÄãÒ²¿ÉÒÔ·Ö×ÓÁ¦³¡ÓÅ»¯£¬²»¹ýÕâ¾Í²»ÊÇÒ»»ØÊÂÁË¡£

ÁíÍ⣬Ö÷ÕÅÓÃDmol3µÄÔ­ÒòÊÇ¿ÉÒÔ¼ÆËãÖÜÆÚÌåϵ£¬ÕâÑùÒ»´Î¾Í¿ÉÒÔ°Ñ¡°Ë«²ã¡±ÎÊÌâ½â¾ö¡£ÎÒ¹À¼ÆÄãÏëµÃµ½ÀàËÆ×îÏÂÃæÄÇ·ùͼµÄË«²ã£¬Êµ¼ÊGaussianÒª×öÕâÑùµÄÄ£ÐÍ»ù±¾À§ÄÑ¡£µ±ÖÐË®ÖеÄÀë×ÓÏñ±íÃæÇ¨ÒÆÕâ¸ö¹ý³Ìͨ¹ýÁ¿×Ó»¯Ñ§µÄ¼ÆËãÁ¿»ù±¾±ðÏë¡£Ö»ÄÜͨ¹ýÎü¸½ÄÜÀ´½øÐдóÖµÄÅжϣ¬ÒÔÍù´¦ÀíµÄ·½Ê½¶¼ÊÇ£¨Á¦³¡µÄ£©·Ö×Ó¶¯Á¦Ñ§¡£

ÆäËûÎÊÌâÉÏÃæÇ°±²¶¼ÒѾ­Ö¸Ã÷ÁË¡£Ö»ÊÇ˵һЩ×Ô¼ºµÄÏë·¨¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
11Â¥2014-03-29 23:54:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nima0332

Òø³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
11Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-03-29 23:54:32
²»ÏñÇ°ÃæÁ¬¸öǰ±²ÄÇôÀ÷º¦£¬ÎÒÊǸöÀϲËÄñ¡£Éϴο´µ½ÄãµÄÌû×Ó£¬ºÃÏñºÍÄã˵¹ýÓÃGaussian´¦ÀíÕâÑùµÄÌåϵ²»ÊǺܺã¬Èç¹ûÄãÓÐDmol3µÄ°æÈ¨£¬½¨Ò黹ÊÇÓÃPBE-D/DNP/COSMOÈܼÁ»¯µÄˮƽÀ´×ö±È½ÏºÃ£¬ÖÁÉÙÄܹ»±£Ö¤Ä£ÐÍ»¹Äܹ»ÉÔ΢ ...

¸Ðл
ÈÊÕß²»ÒÔʢ˥¸Ä½Ú£¬ÒåÕß²»ÒÔÉúËÀÒ×ÐÄ
12Â¥2014-03-31 08:33:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tutu20131011

½ð³æ (СÓÐÃûÆø)

ÇëÎÊÄãÊÇ×öÎïÀíÎü¸½»ÆÇúù¶¾ËصÄÂð£¿ÄÇÄãµÄרһÐÔ¼°¶þ´ÎÎÛȾÎÊÌâÔõô¿¼ÂÇÄØ£¿Çó´Í½Ì£¡
·ÖÏí-Éú»î-ƽºâ
13Â¥2014-07-21 16:34:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ nima0332 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁϹ¤³Ì310ר˶µ÷¼Á +14 ÀÌÀÌÎÒ¡­. 2026-04-04 15/750 2026-04-06 14:18 by lqwchd
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-04 11/550 2026-04-06 13:56 by BruceLiu320
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ085600Çóµ÷¼Á +17 ³ÔµÄ²»ÉÙ 2026-04-05 20/1000 2026-04-06 00:32 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] 308Çóµ÷¼Á +4 maverick^_^ 2026-04-03 4/200 2026-04-05 19:08 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 307·Ö²ÄÁÏרҵÇóµ÷¼Á +7 Hllºú 2026-04-05 7/350 2026-04-05 18:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÇóÉúÎïѧѧ˶µ÷¼Á¡ª¡ª364·Ö +7 ÔÆ¶äåÞÍäÖ¸ÄÏ 2026-04-04 7/350 2026-04-04 22:49 by zhyzzh
[¿¼ÑÐ] 301Çóµ÷¼Á +18 ÂæÍÕÄÐÈË 2026-04-02 18/900 2026-04-04 20:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 309Çóµ÷¼Á +4 ¿ìÀÖµÄС°×¸ë 2026-04-04 5/250 2026-04-04 15:55 by cql1109
[¿¼ÑÐ] 322Çóµ÷¼Á +4 FZAC123 2026-04-03 4/200 2026-04-03 20:55 by zhq0425
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +13 ¹þ¹þ¹þºðºðºð¹þ 2026-04-01 13/650 2026-04-03 16:08 by ŶŶ123
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[¿¼ÑÐ] »·¾³¹¤³Ì297·ÖÇóµ÷¼ÁÒ»Ö¾Ô¸º¼¸ßÔº +15 GENJIOW 2026-03-31 16/800 2026-04-02 17:56 by cyh¡ª315
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] 0805Çóµ÷¼Á +8 ÊÇË®·Ö 2026-03-31 8/400 2026-04-02 10:46 by guanxin1001
[¿¼ÑÐ] 322Çóµ÷¼Á +5 ìäÙÒXX 2026-03-31 6/300 2026-04-02 10:08 by Çóµ÷¼Ázz
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-03-31 11/550 2026-04-01 22:25 by zhouyuwinner
[¿¼ÑÐ] 301Çóµ÷¼Á +8 axibli 2026-04-01 8/400 2026-04-01 09:51 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] Ó¢Ò»ÊýÒ»×Ü·Ö334Çóµ÷¼Á +4 ³ÂÑôÀ¤ 2026-03-31 4/200 2026-03-31 14:22 by ¼Çʱ¾2026
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷µç085401ÊýÒ»Ó¢Ò»299Çóµ÷¼Á Áù¼¶521 +4 °®³Ô´óѼÀæ 2026-03-31 4/200 2026-03-31 11:51 by ²«»÷518
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û