±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1416  |  »Ø¸´: 9

kmw.8668

½ð³æ (ÕýʽдÊÖ)

¹éÆÚÊØÍûÕß

[ÇóÖú] ¼ÆËã´ï²»µ½¾«¶È£¬ÔõÄ©°ì£¿

ÓÃvasp½øÐо²Ì¬¼ÆËãµÄʱºò£¬´ï²»µ½INCAR ÎļþÖÐÉèÖõľ«¶È£¬ÕâÊÇÔõÄ©»ØÊ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ô§Ù⣬ô§Ù⣬ºÎʱÊǹéÆÚ£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

buct2010

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
bingmou(½ð±Ò+2): ¸Ðл½»Á÷£¡ 2011-05-18 14:40:10
kmw.8668(½ð±Ò+1): лл 2011-06-13 19:20:27
ÒýÓûØÌû:
Originally posted by kmw.8668 at 2011-05-16 09:58:45:
ÓÃvasp½øÐо²Ì¬¼ÆËãµÄʱºò£¬´ï²»µ½INCAR ÎļþÖÐÉèÖõľ«¶È£¬ÕâÊÇÔõÄ©»ØÊ£¿

ÄãINCARµÄ¾«¶ÈÊǶԳÚÔ¥Æð×÷Óõ쬾²Ì¬¼ÆËãµÃµ½µÄCHAGCARµÄ¾«¶ÈÖ»ÄÜÒÀ¿¿Ìá¸ßkµãÊýÀ´Ìá¸ß¡£
ÄãÒª¸ß¾«¶ÈÖ»ÄÜÔÚ³ÚÔ¥µÄʱºòÌá¸ß¾«¶È£¬µÃµ½×¼È·µÄCONTCAR¡£ÊÔÏëÄãµÄCONTCAR²»×¼È·£¬ÔõôÄÜ¿¿¾²Ì¬¼ÆËãÀ´µÃµ½×¼È·µÄCHAGCARÄØ£¿
2Â¥2011-05-18 11:28:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kmw.8668

½ð³æ (ÕýʽдÊÖ)

¹éÆÚÊØÍûÕß

ÒýÓûØÌû:
Originally posted by buct2010 at 2011-05-18 11:28:14:
ÄãINCARµÄ¾«¶ÈÊǶԳÚÔ¥Æð×÷Óõ쬾²Ì¬¼ÆËãµÃµ½µÄCHAGCARµÄ¾«¶ÈÖ»ÄÜÒÀ¿¿Ìá¸ßkµãÊýÀ´Ìá¸ß¡£
ÄãÒª¸ß¾«¶ÈÖ»ÄÜÔÚ³ÚÔ¥µÄʱºòÌá¸ß¾«¶È£¬µÃµ½×¼È·µÄCONTCAR¡£ÊÔÏëÄãµÄCONTCAR²»×¼È·£¬ÔõôÄÜ¿¿¾²Ì¬¼ÆËãÀ´µÃµ½×¼È·µÄCHA ...

³ÛÔ¥µÄʱºòlogÎļþ¶¼´ïµ½ÁËËùÒªµÄ¾«¶È£¬Î¨¶ÀÔÚ¾²Ì¬¼ÆËãʱ´ï²»µ½£¬µ«ÊÇÎҰѲÎÊýSYMPREC£½1E£­5µÄĬÈÏÖµ¸ÄΪ£­4¾Í´ïµ½¾«¶ÈÁË¡£¾«¶ÈÔõÄ©ºÍCHGCARÁªÏµµ½Ò»ÆðÁËÄØ£¿»¹ÇëÏêϸ˵Ã÷¡£¡£¡£¡£
ô§Ù⣬ô§Ù⣬ºÎʱÊǹéÆÚ£¡
3Â¥2011-05-18 18:36:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

buct2010

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-05-19 09:37:01
kmw.8668(½ð±Ò+3): 2011-06-24 08:10:18
ÒýÓûØÌû:
Originally posted by kmw.8668 at 2011-05-18 18:36:36:
³ÛÔ¥µÄʱºòlogÎļþ¶¼´ïµ½ÁËËùÒªµÄ¾«¶È£¬Î¨¶ÀÔÚ¾²Ì¬¼ÆËãʱ´ï²»µ½£¬µ«ÊÇÎҰѲÎÊýSYMPREC£½1E£­5µÄĬÈÏÖµ¸ÄΪ£­4¾Í´ïµ½¾«¶ÈÁË¡£¾«¶ÈÔõÄ©ºÍCHGCARÁªÏµµ½Ò»ÆðÁËÄØ£¿»¹ÇëÏêϸ˵Ã÷¡£¡£¡£¡£

¾²Ì¬¼ÆËãÊǸù¾ÝÄã³ÚÔ¥µÄCONTCARµÃµ½CHAGCAR¡£ÎÒ˵µÄÌá¸ßCHGCAR¾«¶ÈÊÇÔö¼ÓkµãµÄÊýÄ¿¡£¾²Ì¬¼ÆËãÒª´ïµ½Ê²Ã´¾«¶ÈÄØ£¿ËüÖ»ÓÐÒ»´Îµü´ú¼ÆË㣬ÊÇûÓÐÊÕÁ²±ê×¼µÄ¡£
4Â¥2011-05-18 18:53:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kmw.8668

½ð³æ (ÕýʽдÊÖ)

¹éÆÚÊØÍûÕß

ÒýÓûØÌû:
Originally posted by buct2010 at 2011-05-18 18:53:20:
¾²Ì¬¼ÆËãÊǸù¾ÝÄã³ÚÔ¥µÄCONTCARµÃµ½CHAGCAR¡£ÎÒ˵µÄÌá¸ßCHGCAR¾«¶ÈÊÇÔö¼ÓkµãµÄÊýÄ¿¡£¾²Ì¬¼ÆËãÒª´ïµ½Ê²Ã´¾«¶ÈÄØ£¿ËüÖ»ÓÐÒ»´Îµü´ú¼ÆË㣬ÊÇûÓÐÊÕÁ²±ê×¼µÄ¡£

¾²Ì¬¼ÆËãʱ£¬ÎÒÔÚINCAR ÎļþÖÐÉèÖÃEDIFF£½1E£­8£¬µ«ÊǼÆËãÍêºólogÎļþÖ»´ïµ½£­7¾Í½áÊøÁË£¬ÔõÄ©»ØÊÂÄØ£¿
ô§Ù⣬ô§Ù⣬ºÎʱÊǹéÆÚ£¡
5Â¥2011-05-18 20:13:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

buct2010

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-05-19 09:36:46
ÒýÓûØÌû:
Originally posted by kmw.8668 at 2011-05-18 20:13:12:
¾²Ì¬¼ÆËãʱ£¬ÎÒÔÚINCAR ÎļþÖÐÉèÖÃEDIFF£½1E£­8£¬µ«ÊǼÆËãÍêºólogÎļþÖ»´ïµ½£­7¾Í½áÊøÁË£¬ÔõÄ©»ØÊÂÄØ£¿

ÎÒÒ²²»ÖªµÀ£¬ÒÔÎҵļÆËãΪÀý£¬Ìåϵ48¸öÔ­×Ó
³ÚÔ¥£ºÎÒÉèÖõÄEDIFF=1E-04£¬EDIFFG=-1E-02¡£½á¹ûÊÇ£º33 F= -.29501550E+03 E0= -.29501550E+03  d E =-.267030E-04
¾²Ì¬¼ÆË㣺EDIFFG ºÍ EDIFF ÎÒ¶¼Ã»ÉèÖ㬽á¹û 1F= -.29501532E+03 E0= -.29501532E+03  d E =0.000000E+00
¿É¼ûÁ½ÕßÄÜÁ¿ºÜ½Ó½ü£¬Îó²îºÜС£¬ËµÃ÷³ÚÔ¥µÄºÃ¡£
ËùÒÔÎÒ˵ÄãΪʲôҪÔÚ¾²Ì¬¼ÆËãʱÉèÖÃEDIFF£½1E£­8ÄØ£¬ËüÊÇÒ»¸öµü´úÊÕÁ²µÄ±ê×¼£¬¶Ô¾²Ì¬¼ÆËãÓÐʲôÓÃÄØ£¬ÎÒÈÏΪÊÇ»­ÉßÌí×ã¡£
6Â¥2011-05-18 20:35:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

stractor

½ð³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
kmw.8668(½ð±Ò+2): лл 2011-05-19 08:31:51
youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-05-19 09:36:32
ÒýÓûØÌû:
Originally posted by kmw.8668 at 2011-05-18 20:13:12:
¾²Ì¬¼ÆËãʱ£¬ÎÒÔÚINCAR ÎļþÖÐÉèÖÃEDIFF£½1E£­8£¬µ«ÊǼÆËãÍêºólogÎļþÖ»´ïµ½£­7¾Í½áÊøÁË£¬ÔõÄ©»ØÊÂÄØ£¿

VASPĬÈϵç×Ó×ÔÇ¢¹ý³ÌÄÜÁ¿ÊÕÁ²±ê×¼ÊÇ1E-4£¬Ä¬Èϵĵç×Óµü´ú²½ÊýÊÇ60¡£Èç¹ûµ½60 ²½µÄʱºò£¬SCF»¹Ã»´ïµ½ÄãÉèÖõľ«¶È£¬¾²Ì¬¼ÆËãÒ²»á½áÊø¡£
ÎÒ¹À¼ÆÄãµÄÎÊÌâ³öÔÚÉèÖÃEDIFF£½1E-8£¬Õâ¿ÉÊǺܸߵľ«¶ÈŶ£¬¶øÇÒ60 ²½ÄÚ»ù±¾²»¿ÉÄÜ´ïµ½´Ë¾«¶È¡£Äã¿ÉÒÔÉèÖÃ1E£­5»òÕß1E-6¡£
7Â¥2011-05-19 07:22:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kmw.8668

½ð³æ (ÕýʽдÊÖ)

¹éÆÚÊØÍûÕß

ÒýÓûØÌû:
Originally posted by stractor at 2011-05-19 07:22:48:
VASPĬÈϵç×Ó×ÔÇ¢¹ý³ÌÄÜÁ¿ÊÕÁ²±ê×¼ÊÇ1E-4£¬Ä¬Èϵĵç×Óµü´ú²½ÊýÊÇ60¡£Èç¹ûµ½60 ²½µÄʱºò£¬SCF»¹Ã»´ïµ½ÄãÉèÖõľ«¶È£¬¾²Ì¬¼ÆËãÒ²»á½áÊø¡£
ÎÒ¹À¼ÆÄãµÄÎÊÌâ³öÔÚÉèÖÃEDIFF£½1E-8£¬Õâ¿ÉÊǺܸߵľ«¶ÈŶ£¬¶øÇÒ60 ²½ÄÚ ...

µ«ÊÇÎÒ°ÑSYMPRECµÄÖµÉèÖÃΪ1E£­4µÄʱºò£¬¾ÍÄÜ´ïµ½¾«¶ÈÁË¡£»òÕßÊǰÑKµã²úÉúµÄ·½·¨¸ÄΪGammaÒ²¿ÉÒÔ£¬ÕâÓÖÊÇΪʲ÷áÄØ£¿
ô§Ù⣬ô§Ù⣬ºÎʱÊǹéÆÚ£¡
8Â¥2011-05-19 08:34:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

buct2010

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by stractor at 2011-05-19 07:22:48:
VASPĬÈϵç×Ó×ÔÇ¢¹ý³ÌÄÜÁ¿ÊÕÁ²±ê×¼ÊÇ1E-4£¬Ä¬Èϵĵç×Óµü´ú²½ÊýÊÇ60¡£Èç¹ûµ½60 ²½µÄʱºò£¬SCF»¹Ã»´ïµ½ÄãÉèÖõľ«¶È£¬¾²Ì¬¼ÆËãÒ²»á½áÊø¡£
ÎÒ¹À¼ÆÄãµÄÎÊÌâ³öÔÚÉèÖÃEDIFF£½1E-8£¬Õâ¿ÉÊǺܸߵľ«¶ÈŶ£¬¶øÇÒ60 ²½ÄÚ ...

ÎÒÏëÇë½Ìһϣ¬Èç¹û¾²Ì¬¼ÆËãʹÓÃÁËEDIFF£½1E-4£¬Ïà±ÈEDIFF£½1E-5 »ò¸ü¸ßµÄµç×Ó×ÔÇ¢¾«¶È¶ÔµÃµ½µÄCHAGCARµÄÓ°Ïì´óÂð£¿ÒòΪÎÒÒ»Ö±¾õµÃ³ÚÔ¥µÄ¾«¶È¸ß£¬µÃµ½µÄCONTCAR׼ȷ²ÅÄܱ£Ö¤¾²Ì¬¼ÆËãµÃµ½µÄCHAGCARÊÇ׼ȷµÄ£¬ËùÒÔ¾²Ì¬¼ÆËã²»ÉèÖÃEDIFF£½1E-4¡£»òÕ߿ɲ»¿ÉÒÔÈÏΪ¾²Ì¬¼ÆËãÊǵç×ÓµÄ×ÔÇ¢¹ý³Ì£¿
9Â¥2011-05-19 12:22:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kmw.8668

½ð³æ (ÕýʽдÊÖ)

¹éÆÚÊØÍûÕß

ÒýÓûØÌû:
Originally posted by stractor at 2011-05-19 07:22:48:
VASPĬÈϵç×Ó×ÔÇ¢¹ý³ÌÄÜÁ¿ÊÕÁ²±ê×¼ÊÇ1E-4£¬Ä¬Èϵĵç×Óµü´ú²½ÊýÊÇ60¡£Èç¹ûµ½60 ²½µÄʱºò£¬SCF»¹Ã»´ïµ½ÄãÉèÖõľ«¶È£¬¾²Ì¬¼ÆËãÒ²»á½áÊø¡£
ÎÒ¹À¼ÆÄãµÄÎÊÌâ³öÔÚÉèÖÃEDIFF£½1E-8£¬Õâ¿ÉÊǺܸߵľ«¶ÈŶ£¬¶øÇÒ60 ²½ÄÚ ...

³ýÁ˼õС¾«¶ÈÍ⣬»¹ÓÐûÓÐÆäËüµÄ°ì·¨ÁËÄØ£¿
ô§Ù⣬ô§Ù⣬ºÎʱÊǹéÆÚ£¡
10Â¥2011-05-20 08:34:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ kmw.8668 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 11/550 2026-04-05 22:13 by ×íÎÌwl
[¿¼ÑÐ] 277Çóµ÷¼Á +5 ¿¼Ñе÷¼Álxh 2026-04-05 5/250 2026-04-05 19:03 by chy09050039
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸211ÉúÎïѧ280·Ö Çóµ÷¼Á +4 Àîrien 2026-04-05 4/200 2026-04-05 18:01 by kk112233
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜ ³õÊÔ316·Ö Çóµ÷¼Á +6 ²ÐÐÇ·÷Êï 2026-03-31 6/300 2026-04-05 12:15 by rainbow11
[¿¼ÑÐ] 26¿¼Ñе÷¼Á0710 0860 +9 ²¹²¹²»²¹ 2026-04-03 14/700 2026-04-04 23:32 by ¹û¶³´óÍõ
[¿¼ÑÐ] ¡£ +5 ÎíÓ뺣 2026-04-02 6/300 2026-04-04 19:53 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] Çóµ÷¼Á£º085600²ÄÁÏÓ뻯¹¤£¬¿¼²Ä¿Æ»ù£¬×Ü·Ö319 +21 678lucky 2026-03-31 26/1300 2026-04-04 16:22 by dongzh2009
[¿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] Ò»Ö¾Ô¸Öйú¿ÆÑ§Ôº´óѧ265Çóµ÷¼Á +9 Ìñµ­ye 2026-03-31 10/500 2026-04-03 11:10 by txp1986
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
[¿¼ÑÐ] 324Çóµ÷¼Á +5 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 10:16 by sanrepian
[¿¼ÑÐ] ¿¼Ñе÷¼Á +12 Amber00 2026-03-31 12/600 2026-04-02 09:04 by sanrepian
[¿¼ÑÐ] 350Çóµ÷¼Á +7 °¢¼Ñ¡« 2026-03-31 7/350 2026-04-01 16:12 by yanflower7133
[˶²©¼ÒÔ°] ¿¼Ñе÷¼Á +5 ÂæÍÕÄÐÈË 2026-04-01 5/250 2026-04-01 14:28 by syjjj0321
[¿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
[¿¼ÑÐ] Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ£¬»úе¹¤³Ìѧ˶£¬341 +3 Î÷¹ÏÌïµÄÊØÍûÕß 2026-03-30 3/150 2026-03-31 11:08 by asdfzly
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û