±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 979  |  »Ø¸´: 8
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û7´Î£¬×÷ÕßzzgybÔö¼Ó½ð±Ò 6.5 ¸ö
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

zzgyb

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)


[×ÊÔ´] GaussianÖÐØÍÊÆ¼°ÆäÊäÈë·½·¨

¼òµ¥À´Ëµ£¬ØÍÊÆ¾ÍÊDz»¼ÆËãÄÚ²ãµç×Ó£¬¶øÊǰÑÄÚ²ãµç×ӵűÏ×ÓÃÒ»¸öÊÆÀ´ÃèÊö£¬·ÅÔÚ¹þÃܶÙÀïÃæ¡£ÊÊÓÃÓÚÖØÔªËØ¡£

¡¡¡¡Ê¹ÓÃØÍÊÆµÄ3¸öÔ­Òò£º
¡¡¡¡1¡¢Ã»ÓÐÏàÓ¦µÄÈ«µç×Ó»ù×é¡£
¡¡¡¡2¡¢¼õÉÙ¼ÆËãÁ¿¡£
¡¡¡¡3¡¢ØÍÊÆ¿ÉÒÔ°üº¬ÖؽðÊôÏà¶ÔÂÛЧӦµÄÐÞÕý¡£

¡¡¡¡ÔÚ¸ß˹ÖУ¬lanl2dz»ù×飬ÔÚÊÖ²áÖпÉÒԲ鵽Æä¶¨ÒåΪ£º
¡¡¡¡LanL2DZ: D95V on first row , Los Alamos ECP plus DZ on Na-Bi£¬Ò²¾ÍÊÇ˵£¬¶ÔÓÚC£¬OµÈÔªËØÀ´Ëµ£¨Á¿»¯ÖУ¬H´ó¸ÅËãµÚ0ÖÜÆÚ£¬C£¬O²ÅÊǵÚÒ»ÖÜÆÚ£©£¬Lanl2dzʵ¼ÊÉÏ»¹ÊÇÈ«µç×Ó»ù×飬¶ø¶ÔÓÚNaÒÔºó²ÅÊǶÔÄÚ²ãµç×ÓÓÃLos Alamos ECPØÍÊÆ£¬Íâ²ãµç×ÓÓÃDZ »ù×é¡£

ʹÓÃØÍÊÆµÄÊäÈëÎļþʵÀý£º

1.ËùÓÐÔ­×ÓʹÓÃlanl2dz
--------------------------
#HF/lanl2dz opt

lanl2dz for all atoms

0  2
O  0.0 0.0 0.0
C  0.0 0.0 1.2
Cu 0.0 0.0 3.2

--------------------------

2.ËùÓÐÔ­×ÓʹÓÃlanl2dzµÄÁíÒ»ÖÖÊäÈë·½·¨¡£
--------------------------
#HF/genecp opt

lanl2dz for all atoms

0  2
O  0.0 0.0 0.0
C  0.0 0.0 1.2
Cu 0.0 0.0 3.2

C O 0
lanl2dz
****
Cu 0
lanl2dz    //¶¨Òå¼Ûµç×ӵĻù×é
****

Cu 0
lanl2dz   //¶¨ÒåÄÚ²ãµç×ӵĨÍÊÆ

--------------------------

3.»ìºÍ»ù×飬¼´ÓеÄʹÓÃÈ«µç×Ó£¬ÓеÄʹÓÃLanl2dz¡£¸ñʽͬ2¡£
--------------------------
#HF/genecp opt

lanl2dz for Cu, 6-31G(d) for C and O

0  2
O  0.0 0.0 0.0
C  0.0 0.0 1.2
Cu 0.0 0.0 3.2

C O 0
6-31G(d)   //ÁíÒ»ÖÖÈ«µç×Ó»ù×é
****
Cu 0
lanl2dz    //¶¨Òå¼Ûµç×ӵĻù×é
****

Cu 0
lanl2dz   //¶¨ÒåÄÚ²ãµç×ӵĨÍÊÆ

[ Last edited by mingdong on 2009-6-13 at 22:09 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hdh912

½ð³æ (ÕýʽдÊÖ)


¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

ÇëÎÊÏÂÈç¹û×Ô¼ºÐ´µÄØÍÊÆ£¬ÐèҪʲô¸ñʽ¼°Æä×¢ÒâÊÂÏîÄØ
2Â¥2008-02-20 21:34:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hairan

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by hdh912 at 2008-2-20 21:34:
ÇëÎÊÏÂÈç¹û×Ô¼ºÐ´µÄØÍÊÆ£¬ÐèҪʲô¸ñʽ¼°Æä×¢ÒâÊÂÏîÄØ

Èç¹ûÄã²»ÊÇ×ö»ù×éµÄ£¬²»ÐèÒª×Ô¼ºÐ´ØÍÊÆ£¬Âé·³²»Ëµ£¬»¹ÈÝÒ׳ö´í
Äã¿ÉÒÔµ½ÏÂÃæµÄÍøÕ¾È¥È¡µÃ»ù×éºÍØÍÊÆ£¬ÕâÀïÊÕ¼Á˾ø´ó¶àÊýÒѾ­·¢±íµÄ»ù×éºÍØÍÊÆ£¬¶øÇÒ¿ÉÒÔÖ±½Ó×ö³É¸÷ÖÖÈí¼þµÄÊäÈëÐÎʽ£¬µ±È»°üÀ¨gaussian £¨Ñ¡Ôñgaussian94£©

https://bse.pnl.gov/bse/portal
4Â¥2008-06-04 18:10:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acdmail1

½ð³æ (СÓÐÃûÆø)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ÕâôºÃ£¬Ð»Ð»ÁË¡£ÊʺϽðÊôÅäλ»¯ºÏÎïµÄ¼ÆËã
5Â¥2008-06-05 10:21:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
2008-02-21 14:13   »Ø¸´  
 
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zzgyb µÄÖ÷Ìâ¸üÐÂ
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 278Çóµ÷¼Á +5 Yy7400 2026-04-03 5/250 2026-04-03 22:01 by ÐÄÉÏÈ˰¡°¡°¡
[¿¼ÑÐ] 311£¨085601£©Çóµ÷¼Á +15 liziyeyeye 2026-03-28 16/800 2026-04-03 21:43 by qlm5820
[¿¼ÑÐ] 11408,335·Ö£¬±¾¿Æ211£¬Çóµ÷¼Á£¬¿Éתרҵ +3 öùÀæ´óöùÓã 2026-04-03 3/150 2026-04-03 21:18 by zhq0425
[¿¼ÑÐ] 336Çóµ÷¼Á +8 kiyy 2026-04-01 8/400 2026-04-03 19:41 by lijunpoly
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤×¨Ë¶£¬Ó¢¶þÊý¶þ342·Ö£¬ÇóÀÏʦÊÕÁô +17 v12abo 2026-04-02 18/900 2026-04-03 16:38 by lijunpoly
[¿¼ÑÐ] µ÷¼ÁÇóÖú +8 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-02 11/550 2026-04-03 14:16 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 348Çóµ÷¼Á +6 ÎâÑå׿24k 2026-04-02 6/300 2026-04-02 14:07 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 271Çóµ÷¼Á +15 ÀÕ²¼ÀÊ@ 2026-03-31 20/1000 2026-04-02 11:24 by Sammy2
[¿¼ÑÐ] 272Çóµ÷¼Á£¬½ÓÊÜ¿çרҵµ÷¼Á£¡ +4 ÏÐÓ㬠2026-03-31 4/200 2026-04-02 11:18 by guyan1000
[¿¼ÑÐ] 08ÉúÎïÓëҽҩר˶³õÊÔ346ÕÒµ÷¼Á +6 dianeeee 2026-04-01 7/350 2026-04-02 08:23 by guoweigw
[¿¼ÑÐ] 11408 321·ÖÇóµ÷¼Á +3 huchun12138 2026-03-30 4/200 2026-04-01 22:48 by guanxin1001
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +15 ¹þ¹þ¹þ^_^ 2026-03-31 17/850 2026-04-01 21:37 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 309Çóµ÷¼Á +19 Ë­²»ÊÇÉÙÄê 2026-03-29 19/950 2026-04-01 15:47 by jp9609
[¿¼ÑÐ] Çóµ÷¼Á +4 ͼ¼ø212 2026-03-30 5/250 2026-04-01 15:32 by ͼ¼ø212
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©298µ÷¼ÁÇóÖú +4 ÔªÔªÇàÇà 2026-03-31 6/300 2026-04-01 11:13 by syh9288
[¿¼ÑÐ] ÉúÎïѧ296Çóµ÷¼Á +10 ÌÀÔ²°ü 2026-03-29 14/700 2026-04-01 10:44 by Çóµ÷¼Ázz
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á£¡ +6 ÐðÊöÎÄ 2026-03-31 6/300 2026-04-01 09:39 by JourneyLucky
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +5 ¶¥¼¶²Á²Á 2026-03-31 5/250 2026-04-01 08:15 by fdcxdystjk£¤
[¿¼ÑÐ] 0856Çóµ÷¼Á +9 —öèñ 2026-03-28 9/450 2026-03-31 19:06 by ĺÔó12
[¿¼ÑÐ] ±¾¿Æ211°²È«¹¤³Ì£¬³õÊÔ290·Ö£¬Çóµ÷¼Á +3 2719846834 2026-03-28 3/150 2026-03-31 13:52 by ÈÈÇéɳĮ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û