±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1689  |  »Ø¸´: 8

qiwei505

гæ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿¹ØÓÚgaussian¼ÆËãµÄÎÊÌâ ÒÑÓÐ6È˲ÎÓë

ÎÒÏë¼ÆËãGdBO3µÄµ¥ÖØÌ¬ºÍÈýÖØÌ¬£¬Ñ¡È¡µÄ»ú×éb3lyp/6-31g*
»á³öÏÖÒÔÏ´íÎó£º
Isotopes: O-16,O-16,O-16,B-11,Gd-158
Standard basis: 6-31G(d) (6D, 7F)
Atomic number out of range for 6-31G basis set
Çë½ÌÒ»ÏÂÈçºÎ½â¾ö£¿ Èç¹ûÊÇ»ú×éÎÊÌâÄÇôӦ¸ÃѡȡʲôÀ´½øÐмÆËã

opt b3lyp/6-31g* 0 1
»ù´¡¼¸ºÎÓÅ»¯
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

liuxiaocunde

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¹ÅµÂÀï°²½«¾ü

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+2):ллӦÖú£¡£¡ 2010-05-06 08:49:36
GdʹÓÃØÍÊÆ°É
ÐÂÕ÷;
2Â¥2010-05-06 08:41:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wang0912302

Ìú³æ (ÕýʽдÊÖ)

¶ÔÓÚÖØÔ­×Ó

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+2):лл 2010-05-18 16:22:33
¶ÔÓÚÖØÔ­×Ó£¬×îºÃÓÃØÍÊÆ£¡³£ÓÃµÄØÍÊÆ×éÊÇlanl2dz£¬LZ¿ÉÒÔ³¢ÊÔÓÃÕâ¸öØÍÊÆ×飬£¬£¬£¬
3Â¥2010-05-06 08:55:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qiwei505

гæ (СÓÐÃûÆø)

¹ØÓÚØÍÊÆµÄÊäÈëÎÒ¸ù¾ÝÂÛ̳Éϵıàд£¬¿ÉÊÇÎÞ·¨ÔËÐУ¬²»ÖªµÀ³öÁËʲô´íÎó£¿
%chk=GbBO3.chk
%mem=6MW
%nproc=1
#HF/genecp opt
lanl2dz for Gd,6-31g for B and O

Title Card Required

0 1
O
O                  1              B1
O                  1              B2    2              A1
B                  2              B3    1              A2    3              D1
Gd                 2              B4    1              A3    3              D2

O B
6-31g
Gd
Lanl2dz

Gd
Lanl2dz
4Â¥2010-05-06 09:05:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+5):лл½â´ð 2010-05-18 16:21:50
ÒýÓûØÌû:
Originally posted by qiwei505 at 2010-05-06 09:05:55:
O B
6-31g
Gd
Lanl2dz

Gd
Lanl2dz

¸Ä³É
O B 0
6-31g
****
Gd 0
Lanl2dz
****
ÕâÀï¿ÕÒ»ÐÐ
Gd 0
Lanl2dz

½áβ¿ÕÒ»ÐÐ

¾ÀÕýһϣ¬lanl2dz²»°üÀ¨Ï¡ÍÁÔªËØ£¬ËùÒÔ²»ÄܼÆËãGd²»ÄÜÓÃ´ËØÍÊÆ¡£Ô­À´µÄ»Ø´ðÊÇ´íÎóµÄ¡£

[ Last edited by zhangmt on 2010-5-18 at 17:35 ]
һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
5Â¥2010-05-06 09:18:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qiwei505

гæ (СÓÐÃûÆø)

ÊäÈëÎļþ£º
%chk=GbBO3.chk
%mem=6MW
%nproc=1
# opt b3lyp/gen
¡£¡£¡£¡£¡£

O B 0
6-31g
****
Gd 0
Lanl2dz
****

Gd 0
Lanl2dz

´íÎóÐÅÏ¢£º
Isotopes: O-16,O-16,O-16,B-11,Gd-158
General basis read from cards:  (5D, 7F)
Atomic number 64 not in LASL set.
ÕâÊÇʲôԭÒòÄØ£¿
ÊÇÕâ¸öØÍÊÆ²»Ê¹ÓÃGdÂð£¿
6Â¥2010-05-06 09:39:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoma541

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
https://bse.pnl.gov/bse/portal
ͨ¹ýÕâ¸öÍøÕ¾¿ÉÒԲ鵽ÄÄЩ»ù×éÊʺÏÄÄЩԭ×ÓµÄ
7Â¥2010-05-06 11:06:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qiwei505

гæ (СÓÐÃûÆø)

¸Ä±äÁËØÍÊÆ ÊäÈë¸ñʽ²»±äÂ𣿣¬¾ÍÊÇ°ÑØÍÊÆ»»Ï¾ͿÉÒÔÁËÂð£¿
8Â¥2010-05-06 11:41:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xjyuefan

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+2):ллÌáʾ 2010-05-18 16:22:18
¶ÔÓÚÏ¡ÍÁ£¬²éÁËһϣ¬ÓõĻù×éÊÇANO ECPµÈ£¬²»°üÀ¨³£ÓõÄlanl2dz
9Â¥2010-05-18 01:11:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ qiwei505 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +8 Ë®ÐǼÇinfp 2026-04-05 9/450 2026-04-06 09:20 by Ë®ÐǼÇinfp
[¿¼ÑÐ] ר˶0854³õÊÔ¿¼²Ä¿Æ»ù£¬Çóµ÷¼Á +4 3220548044 2026-04-06 5/250 2026-04-06 08:33 by zhangdingwa
[¿¼ÑÐ] 277Çóµ÷¼Á +5 ¿¼Ñе÷¼Álxh 2026-04-05 5/250 2026-04-05 19:03 by chy09050039
[¿¼ÑÐ] 307·Ö²ÄÁÏרҵÇóµ÷¼Á +7 Hllºú 2026-04-05 7/350 2026-04-05 18:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÊýÒ»Ó¢Ò»274»úеµ÷¼Á +5 ÐÇÔÉÁ÷ϼ 2026-04-04 6/300 2026-04-05 11:38 by arrow8852
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ËÄ´¨ÍõÌÎ 2026-04-04 5/250 2026-04-04 22:18 by à£à£à£0119
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-03 4/200 2026-04-04 22:17 by hemengdong
[¿¼ÑÐ] 085600µ÷¼Á +4 1amJJ 2026-04-02 4/200 2026-04-04 21:53 by hemengdong
[¿¼ÑÐ] 342Çóµ÷¼Á +3 Liang7111 2026-04-04 5/250 2026-04-04 19:47 by dongzh2009
[¿¼ÑÐ] 280Çóµ÷¼Á +21 ¹¾ààÏþÏþ 2026-04-02 22/1100 2026-04-04 11:12 by Öí»á·É
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] 350Ò»Ö¾Ô¸±±¾©º½¿Õº½Ìì´óѧ08500²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +5 kjnasfss 2026-04-03 5/250 2026-04-03 22:29 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »¯¹¤µ÷¼Á303·Ö£¬¹ýËļ¶ +28 ÆÜÎà´ý·ç 2026-04-02 28/1400 2026-04-03 21:40 by qlm5820
[¿¼ÑÐ] 320Çóµ÷¼Á +5 Õñ¡ªTZ 2026-04-02 5/250 2026-04-03 14:42 by fxue1114
[¿¼ÑÐ] ÊýÒ»Ó¢Ò»285Çóµ÷¼Á +7 AZMK 2026-04-03 9/450 2026-04-03 13:03 by ms629
[¿¼ÑÐ] 282Çóµ÷¼Á +5 ºôÎü¶¼ÊǼõ·Ê 2026-03-31 5/250 2026-04-03 12:03 by 1753564080
[¿¼ÑÐ] 274Çóµ÷¼Á +10 Ѧ¶¨Ú̵Ļ¢¡£ 2026-04-01 10/500 2026-04-03 10:13 by tianyyysss
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +6 ÍÃͻͻͻ£¬ 2026-03-31 7/350 2026-04-02 09:06 by coolminer
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +7 Ë«ÂíβƦÀϰå2 2026-03-31 7/350 2026-03-31 19:49 by Dyhoer
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û