±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2177  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

·Æ¶¥¶¥

Í­³æ (ÕýʽдÊÖ)


[½»Á÷] ÊÕÁ²²âÊÔµÄÌÖÂÛ

ÎÒÏëÇë½Ì´ó¼Ò£¬ÔÚÓÃMsѰÕÒÊʺÏÌåϵµÄ½Ø¶ÏÄܺÍKµãµÄʱºò£¬µ½µ×ÊÇÔõô×öµÄÄØ£¿     
¿´Á˺ܶàÌû×Ó ¶¼Ã»ÓÐ˵µÄºÜÏêϸ£¬ÔÚ×ö½Ø¶ÏÄܺÍkµã²âÊÔµÄʱºòtaskµ½µ×ÊÇÑ¡Ôñenergy»¹ÊÇÑ¡ÔñÓÅ»¯£¬
ÎÒÒÔǰ¶¼ÊÇÑ¡Ôñenergy£¬È»ºó¹Ì¶¨ÆäËûµÄ²»±ä ¸Ä±ä½Ø¶ÏÄÜ£¬È»ºó°Ñÿ´Î¼ÆËãµÃ³öµÄ£¬castepÎļþÀïµÄfinal energy¼ÇÏÂÀ´ ¿´²î²»¶àÁ½¸öÄÜÁ¿²îΪ0.01eVʱ¾ÍÑ¡Õâ¸ö½Ø¶ÏÄÜ£¨µ«ÊÇ¿´µ½ÓеÄÈËÓÖ˵СÓÚ0.001eV£©kµãÒ²ÊÇÕâÑù
µ«×î½üÓÖ¿´µ½ÓÐÈË˵×öÕâÖÖ²âÊÔµÄʱºò£¬taskҪѡÔñÓÅ»¯£¬È»ºó°Ñ¡£castepÎļþÀïµÄ Final Enthalpy¼ÇÏÂÀ´£¬¿´Õâ¸ö
ÎÒÒ²²»ÖªµÀÒªÔõô¸ãÁË£¬ÓÐЩÒɻ󣬴ó¼Ò¿ÉÒÔÀ´¾ßÌå˵ÏÂÂ ¶¼½øÀ´½»Á÷һϰÉ
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Ä£Äâ֪ʶ»ã×Ü ´Ì¿Í

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

·Æ¶¥¶¥

Í­³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
13Â¥: Originally posted by yangyangwlhx at 2013-10-07 11:08:13
Â¥Ö÷  ÄúºÃ ÎÒÔÚ²âE-CUTʱ Ò²ÊÇÏñÄúÇ°ÃæÌû×ÓÉÏ˵µÄ
ÎÒÒÔǰ¶¼ÊÇÑ¡Ôñenergy£¬È»ºó¹Ì¶¨ÆäËûµÄ²»±ä ¸Ä±ä½Ø¶ÏÄÜ£¬È»ºó°Ñÿ´Î¼ÆËãµÃ³öµÄ£¬castepÎļþÀïµÄfinal energy¼ÇÏÂÀ´ ¿´²î²»¶àÁ½¸öÄÜÁ¿²îΪ0.01eVʱ¾ÍÑ¡Õâ¸ö½Ø¶Ï ...

ÊÇµÄ ¼´ËµµÄÊÇ¶ÔµÄ ¹ØÓÚÄǸöenergies not corrected for finite basis setÄãÔÚСľ³æÉÏËÑһϠÓн²½âµÄ ÎÒµÄÒ²³öÏÖ¹ý ²»¹ýûʲô´óµÄÓ°Ïì ºÃÏñûÊÂ
14Â¥2013-10-07 14:55:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

jq120

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
·Æ¶¥¶¥: ½ð±Ò+1 2012-11-21 09:05:39
sunyang1988: ½ð±Ò+2, ллָµã 2012-11-22 21:22:23
·Æ¶¥¶¥: ½ð±Ò+1 2012-12-09 19:11:46
ÎÒ²»ÖªµÀÄã×÷ʲôÌåϵ£¬ÎÒ×÷µÄÓÐЩÌåϵ½á¹¹ÊÇʵÑéÉÏÒѾ­±¨µÀµÄ£¬Õâ¸öʱºòÎÒÈÏΪ¼¸ºÎ½á¹¹ÓÅ»¯ÒѾ­Ã»ÓбØÒªÁË£¬ËùÐèÒªµÄ¾ÍÊǼÆËãÄÜÁ¿ÒÔ¼°´øÏ¶µÈ¡£ÄÇôÎÒÔÚ×÷ÊÕÁ²²âÊÔµÄʱºò£¬µ±È»²»ÓÃÔÙ×÷½á¹¹Å¶Å¼ÓÅ»¯¡£
Ò»°ã¶øÑÔ£¬ÎÒÈÏΪ¶ÔÓÚÒ»¸öİÉúµÄÌåϵ£¬ÎÒÃÇÐèÒª×÷µÄ´ó¸ÅΪ£º
1¡¢½á¹¹ÓÅ»¯£¬Ö»ÓÐÓÅ»¯ºÃµÄ½á¹¹£¬ºóÃæµÄ¼ÆËã²ÅÓÐÒâÒ壻
2¡¢ÄÜÁ¿¼ÆËã¡¢´øÏ¶¼ÆËãµÈ£»
ÔÚÕâЩ¼ÆËã¹ý³ÌÖУ¬²ÎÊýµÄÑ¡Ôñµ±È»ºÜÖØÒªÁË£¬Õâ°üÀ¨cutoffµÄÑ¡Ôñ£¬KµãÉèÖõȵȣ¬ËùÒÔÓбØÒª×÷ÊÕÁ²²âÊÔ¡£
3Â¥2012-11-20 22:24:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

707462558

Òø³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
·Æ¶¥¶¥: ½ð±Ò+1 2012-11-21 09:09:09
·Æ¶¥¶¥: ½ð±Ò+1 2012-12-09 19:11:56
ÒýÓûØÌû:
3Â¥: Originally posted by jq120 at 2012-11-20 22:24:03
ÎÒ²»ÖªµÀÄã×÷ʲôÌåϵ£¬ÎÒ×÷µÄÓÐЩÌåϵ½á¹¹ÊÇʵÑéÉÏÒѾ­±¨µÀµÄ£¬Õâ¸öʱºòÎÒÈÏΪ¼¸ºÎ½á¹¹ÓÅ»¯ÒѾ­Ã»ÓбØÒªÁË£¬ËùÐèÒªµÄ¾ÍÊǼÆËãÄÜÁ¿ÒÔ¼°´øÏ¶µÈ¡£ÄÇôÎÒÔÚ×÷ÊÕÁ²²âÊÔµÄʱºò£¬µ±È»²»ÓÃÔÙ×÷½á¹¹Å¶Å¼ÓÅ»¯¡£
Ò»°ã¶øÑÔ£¬ÎÒ ...

ÇëÎÊ ¡°ÓÐЩÌåϵ½á¹¹ÊÇʵÑéÉÏÒѾ­±¨µÀµÄ£¬Õâ¸öʱºòÎÒÈÏΪ¼¸ºÎ½á¹¹ÓÅ»¯ÒѾ­Ã»ÓбØÒªÁË¡±²»ÓÅ»¯ ÄãµÄÌåϵ¾Í¿ÉÒÔÖ±½Ó½øÐкóÐø¼ÆËãÂð
4Â¥2012-11-21 08:58:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·Æ¶¥¶¥

Í­³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
3Â¥: Originally posted by jq120 at 2012-11-20 22:24:03
ÎÒ²»ÖªµÀÄã×÷ʲôÌåϵ£¬ÎÒ×÷µÄÓÐЩÌåϵ½á¹¹ÊÇʵÑéÉÏÒѾ­±¨µÀµÄ£¬Õâ¸öʱºòÎÒÈÏΪ¼¸ºÎ½á¹¹ÓÅ»¯ÒѾ­Ã»ÓбØÒªÁË£¬ËùÐèÒªµÄ¾ÍÊǼÆËãÄÜÁ¿ÒÔ¼°´øÏ¶µÈ¡£ÄÇôÎÒÔÚ×÷ÊÕÁ²²âÊÔµÄʱºò£¬µ±È»²»ÓÃÔÙ×÷½á¹¹Å¶Å¼ÓÅ»¯¡£
Ò»°ã¶øÑÔ£¬ÎÒ ...

ÄÇÄãµÄÒâ˼¾ÍÊÇÔÚ×ö²âÊÔµÄʱºòÖ»×öµ¥µãÄܲâÊÔ£¬ÄÇÄãµÄ±ê×¼ÊǶàÉÙÄØ£¿¾ÍÊÇÁ½´ÎµÄÄÜÁ¿²îÊǶàÉÙÄØ£¿ÎÒ¿´µ½ÓÐÈË˵°ÑÕâ¸ö×ܵÄÄÜÁ¿²î³ýÒÔÔ­×ÓÊý£¬´ó¸ÅÔÚ0.001EV×óÓҾͿÉÒÔÁË ÊÇÕâÑùµÄÂð£¿ÎÒÒÔǰ¾ÍÊÇÖ±½Ó±È½Ï×ÜÄܲîÖµ
5Â¥2012-11-21 09:08:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
13572462Â¥
2012-11-20 21:51   »Ø¸´  
ËÍÏÊ»¨Ò»¶ä
·Æ¶¥¶¥: ½ð±Ò+1 2012-11-21 09:53:06
·Æ¶¥¶¥: ½ð±Ò+3 2012-12-09 19:12:12
2012-11-21 09:53   »Ø¸´  
ÒýÓûØÌû:
2Â¥: Originally posted by 1357246 at 2012-11-20 21:51:40

×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸ÄÏÅ©083200ʳƷ¿ÆÑ§Ó빤³Ì +4 XQTJZ 2026-03-26 4/200 2026-03-27 01:23 by dgnhs
[¿¼ÑÐ] 281Çóµ÷¼Á +3 ÑÇ¿ËÎ÷good 2026-03-26 5/250 2026-03-26 19:48 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-26 6/300 2026-03-26 18:03 by Çñgl
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©292Çóµ÷¼Á +6 СС³ÂСС 2026-03-22 9/450 2026-03-26 15:58 by dick_runner
[¿¼ÑÐ] 0856µ÷¼Á +4 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 5/250 2026-03-26 15:54 by dick_runner
[¿¼ÑÐ] ×Ü·Ö293Çóµ÷¼Á +6 ¼ÓÒ»Ò»¾Å 2026-03-25 8/400 2026-03-26 13:30 by yujianx
[¿¼ÑÐ] 347Çóµ÷¼Á +4 L when 2026-03-25 4/200 2026-03-25 13:37 by cocolv
[¿¼ÑÐ] ²ÄÁÏѧ˶£¬Çóµ÷¼Á 6+4 ÌǺù«888ll 2026-03-22 9/450 2026-03-25 11:19 by greychen00
[¿¼ÑÐ] 318Çóµ÷¼Á +3 plumÀî×Ó 2026-03-23 3/150 2026-03-25 09:42 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 289²ÄÁÏÓ뻯¹¤£¨085600£©BÇøÇóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-22 5/250 2026-03-25 08:20 by mx.yue
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí085500»úеרҵ×Ü·Ö300Çóµ÷¼Á +3 an10101 2026-03-24 7/350 2026-03-25 00:00 by ɽ¹í0-
[¿¼ÑÐ] »¯¹¤×¨Ë¶Çóµ÷¼Á +3 questionÍì·ç 2026-03-24 3/150 2026-03-24 18:48 by jhhcooi
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[¿¼ÑÐ] 344Çóµ÷¼Á +3 desto 2026-03-24 3/150 2026-03-24 10:09 by ²«»÷518
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +9 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 10/500 2026-03-24 07:36 by wangy0907
[¿¼ÑÐ] 298Çóµ÷¼Á +8 Éϰ¶6666@ 2026-03-20 8/400 2026-03-23 11:02 by laoshidan
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] 085601µ÷¼Á 358·Ö +3 zzzzggh 2026-03-20 4/200 2026-03-21 10:21 by luoyongfeng
[¿¼ÑÐ] AÇøÏß²ÄÁÏѧµ÷¼Á +5 ÖÜÖÜÎÞ¼« 2026-03-20 5/250 2026-03-20 21:33 by laoshidan
[¿¼ÑÐ] 353Çóµ÷¼Á +3 À­¹³²»Ðí±ä 2026-03-20 3/150 2026-03-20 19:56 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û