±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 771  |  »Ø¸´: 5
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

[½»Á÷] ÔÚNWChemÀïʹÓÃO3LYP·ºº¯

ÃüÁîΪ
dft
XC vwn_5 0.19 lyp 0.81 Hfexch 0.1161 slater 0.9262 OPTX 0.8133
end

µ«ÊÇ£¬NWChemµÄOPTX½»»»·ºº¯½ûÖ¹ÐÞ¸ÄSlaterµÄÒò×Ó£¨Ô­Òò²Î¼ûGAMESS-US³ÌÐòµÄÔ´´úÂëdftxca.src£©£¬Òò´Ë¡°slater 0.9262¡±ÊDz»Æð×÷Óõġ£Òª½â¾öÕâ¸öÎÊÌâ±ØÐëÐÞ¸ÄÔ´´úÂë¡£

´ò¿ªÎļþ$NWCHEM_TOP/src/nwdft/input_dft/xc_inp.F£¬ÕÒµ½ÕâÒ»ÐУº
       xfac(2)=1.05151d0
λÖÃÔÚ288ÐУ¨¸ù¾Ý°æ±¾µÄ²»Í¬¶øÓвîÒ죬ÕâÀïÊÇ5.0°æ£©£¬Ì滻Ϊ£º
       if (abs(xfac(2)).lt.1.d-4) xfac(2)=1.05151d0

ÖØÐ±àÒëºó£¬¾Í¿ÉÒÔÓÃÉÏÃæµÄÖ¸Áîµ÷ÓÃO3LYP·ºº¯ÁË¡£ÊäÈëµÄÒò×Ó¿ÉÒÔÔÚ¼ÆËãÊä³öÕÒµ½£¨Ð¡ÊýµãºóÖ»ÓÐÈýλÊý×Ö£¬Èç¹û¸Ð¾õ²»·½±ã¿ÉÒÔ¸ÄÔ´´úÂ룩£¬ÈçÏ£º

              XC Information
              --------------
                     Hartree-Fock (Exact) Exchange  0.116
                        Slater Exchange Functional  0.926 local
                      OPTX     Exchange Functional  0.813 non-local
                      VWN V Correlation Functional  0.190 local
              Lee-Yang-Parr Correlation Functional  0.810

ºóÃæµÄ¾¯¸æÐÅÏ¢²»Óùܡ£
[search]O3LYP[/search]
»Ø¸´´ËÂ¥
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suntao1982

ľ³æ (ÖøÃûдÊÖ)

Сľ³æ

ÉÏÃæ¼¸Î»ÐÖµÜÄÜ·ñ¹²ÏíһϳÌÐò£¬Ð»Ð»£¡
×öÖйúÈ˵Ļ¯Ñ§£¡£¡£¡£¡
5Â¥2009-01-15 08:41:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

khaki

гæ (³õÈëÎÄ̳)

Ç¿°¡£¬ÕÒµ½ÓÃnwchemµÄͬµÀÁË£¬ÎÒecceÔÚfedora9ÏÂÀÏ×°Óò»ÆðÀ´£¬²»ÖªµÀÔõô¸ãµÄ¡£
2Â¥2008-10-10 20:11:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kede7700

Í­³æ (³õÈëÎÄ̳)

ÎÒÒ²ÔÚѧnwchem£¬ÄãÃÇÊÇÅ£ÈË£¬ºÍ¸÷λѧϰ
3Â¥2008-10-17 10:33:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ÕâÀïÓиö4.7°æÔ´´úÂ룬ÎÒÔÚfedora 6 amd64Éϳɹ¦±àÒë

http://scienide.uwaterloo.ca/~nooijen/nwchem-4.7-waterloo.tar.gz
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
6Â¥2009-01-15 14:37:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +14 ˶ÐǸ° 2026-04-03 14/700 2026-04-03 15:48 by Çç¿Õ210210
[¿¼ÑÐ] 266·Ö£¬Çó²ÄÁÏÏà¹Ø×¨Òµµ÷¼Á +13 ÍÛºôºßºôºß 2026-03-30 15/750 2026-04-03 15:24 by arrow8852
[¿¼ÑÐ] µ÷¼Á0855-288 +3 xÐܶþa 2026-04-03 3/150 2026-04-03 15:07 by zhshch
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085501»úе¹¤³Ìר˶326·Ö£¬±¾¿Æ¼Ñľ˹´óѧ +3 ¹ËÈô¸¡Éú 2026-04-03 7/350 2026-04-03 15:03 by ¹ËÈô¸¡Éú
[¿¼ÑÐ] 262Çóµ÷¼Á +6 ÀøÖ¾Ò»¶¨·¢ÎÄÕ 2026-04-02 7/350 2026-04-03 09:54 by linyelide
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +7 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 7/350 2026-04-03 09:37 by zllcz
[¿¼ÑÐ] Ò»Ö¾Ô¸Éî´ó085601²ÄÁϹ¤³Ìרҵ£¨×¨Ë¶£©300·Ö¿ÉÒÔµ÷¼ÁÈ¥ÄÄ +8 10160315 2026-04-02 8/400 2026-04-03 09:36 by hypershenger
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] 285Çóµ÷¼Á +14 AZMK 2026-04-02 14/700 2026-04-02 15:54 by ÉϾÅÌìÀ¿Ô£¨ºÃÔ
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó²ÄÁϹ¤³Ì290Çóµ÷¼Á +20 Youth_ 2026-03-30 20/1000 2026-04-02 14:48 by 5896
[¿¼ÑÐ] 292Çóµ÷¼Á +17 ľ³æer12138 2026-04-01 17/850 2026-04-01 21:37 by Æß¶È²»ÐÅÈÎ
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»´ó²ÄÁÏѧ˶£¨Ó¢Ò»Êý¶þ£©347£¬Çóµ÷¼Áµ½¸ß·Ö×Ó/²ÄÁÏÏà¹Ø×¨Òµ +7 zju51 2026-03-31 9/450 2026-04-01 19:35 by CFQZAFU
[¿¼ÑÐ] 309Çóµ÷¼Á +19 Ë­²»ÊÇÉÙÄê 2026-03-29 19/950 2026-04-01 15:47 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +7 @taotao 2026-03-30 7/350 2026-04-01 14:30 by chenqifeng666
[¿¼ÑÐ] 080200ѧ˶£¬»úе¹¤³Ìרҵ277·Ö£¬Çó´ø×ߣ¡ +4 Æ¿×ÓPZ 2026-03-31 4/200 2026-03-31 20:16 by vgtyfty
[¿¼ÑÐ] 315Çóµ÷¼Á +6 akie... 2026-03-28 7/350 2026-03-31 16:48 by asdfzly
[¿¼ÑÐ] 313Çóµ÷¼Á +6 Âô¸ö¹Ø×Ó°É 2026-03-31 6/300 2026-03-31 10:58 by Jaylen.
[¿¼ÑÐ] 285Çóµ÷¼Á +6 AZMK 2026-03-29 9/450 2026-03-30 21:02 by dophin1985
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶»¯Ñ§332·ÖÇóµ÷¼Á +3 Lyy930824@ 2026-03-29 3/150 2026-03-30 20:15 by DHUSHUAI
[¿¼ÑÐ] 296Çóµ÷¼Á +10 ±Ë°¶t 2026-03-29 10/500 2026-03-30 10:50 by ̽123
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û