²é¿´: 1166  |  »Ø¸´: 7

xsw841020

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] GAUSSIAN³õѧ¼ÆËã´íÎó

%chk=E:\1\1\H2O.chk
# ub3lyp/6-311g geom=connectivity gen 6d 10f iop(3/24=10,3/18=1)
pseudo=read scf

water energy

0 3
O
H                  1              B1
H                  1              B2    2              A1

   B1             0.96000000
   B2             0.95990885
   A1           109.47314420

1 2 1.0 3 1.0
2
3
´íÎóÔÚϱß
Bad NGIC in PInput.
Error termination via Lnk1e in E:\G03W\l301.exe at Mon Jun 06 10:25:41 2011.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      1 Scr=      1

NGIC ²»¶®Ê²Ã´Òâ˼ Çë¸ßÈËÖ¸µ¼Ò»Ï°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yongleli

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

Äã×îºóÒ»ÐÐÓÐûÓпÕÐУ¿
2Â¥2011-06-06 12:54:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
gmy1990(½ð±Ò+3): ºÇºÇ 2011-06-06 17:00:40
ÄãÊÔËãwater energy£¬ÎªÊ²Ã´¶àÖØ¶ÈÈ¡3£¿»ù̬ӦΪ1¡£
3Â¥2011-06-06 16:01:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuanan027

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-06-06 22:13:34
301ÊÇ»ù×飬´íÎóÇ°ÃæÒѾ­¶¨ÒåÁË»ù×é6-311g£¬ÎªºÎ»¹Òª¼ÓÉÏgen pseudo=read£¿
Timeandtidewaitfornoman.Comeon,baby!
4Â¥2011-06-06 17:06:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xsw841020

Í­³æ (³õÈëÎÄ̳)

Õâ¸öÎÊÌâÎÒ½ñÌìÊÔןÄÁËÏÂȷʵ°ÑGEN PESUDO=READ SCF È¥µô¾ÍÄÜËãÁË
5Â¥2011-06-06 20:14:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wenxianliu

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
Originally posted by xsw841020 at 2011-06-06 10:29:26:
%chk=E:\1\1\H2O.chk
# ub3lyp/6-311g geom=connectivity gen 6d 10f iop(3/24=10,3/18=1)
pseudo=read scf

water energy

0 3
O
H                  1              B1
H                  1       ...

geom=connectivity gen 6d 10f  pseudo=read scf

¶¼É¾ÁË
6Â¥2011-06-06 21:04:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wenxianliu

½ð³æ (СÓÐÃûÆø)

»¹ÓзÖ×Ó×ø±ê¶¼ÃæµÄ
1 2 1.0 3 1.0
2
3
ҲɾÁË¡£ÄãÊÇÓÃGview×öµÄÊäÈë×ø±ê°É
7Â¥2011-06-06 21:06:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

С°×ÈçË®

Ìú¸Ëľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
gmy1990(½ð±Ò+1): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-06-06 22:13:23
ÒýÓûØÌû:
Originally posted by xsw841020 at 2011-06-06 10:29:26:
%chk=E:\1\1\H2O.chk
# ub3lyp/6-311g geom=connectivity gen 6d 10f iop(3/24=10,3/18=1)
pseudo=read scf

water energy

0 3
O
H                  1              B1
H                  1       ...

¿´ÊäÈëÎļþÕæÊÇÐÂÊÖ¡£¡£¡£µÚÒ»£¬×ø±ê×îºÃ±£´æÎªÖ±½Ç×ø±ê£¬ÏûÐ鯵»òBSSE»á±È½Ï·½±ã
µÚ¶þ£¬²»Òª¹´Ñ¡write connectivity
µÚÈý£¬guess£¬NBO£¬solvation¶¼Ñ¡none
Ï£ÍûÓаïÖú
8Â¥2011-06-06 21:17:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xsw841020 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +9 Ymlll 2026-03-18 12/600 2026-03-20 00:01 by 23Postgrad
[ÂÛÎÄͶ¸å] ÉêÇë»Ø¸åÑÓÆÚÒ»¸öÔ£¬±à¼­Í¬ÒâÁË¡£µ«ÏµÍ³ÉϵÄʱ¼äû±ä£¬¸ø±à¼­ÓÖдÓʼþÁË£¬Ã»»Ø¸´ 10+3 wangf9518 2026-03-17 4/200 2026-03-19 23:55 by babero
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] 321Çóµ÷¼Á +8 ºÎÈó²É123 2026-03-18 10/500 2026-03-19 16:46 by ºÎÈó²É123
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +4 ÍÑÓ±¶ø³ö 2026-03-16 12/600 2026-03-19 16:17 by ÍÑÓ±¶ø³ö
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 10/500 2026-03-19 16:05 by Óà÷ëÓà
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +10 Ľº®mio 2026-03-16 10/500 2026-03-19 15:26 by ¶¡¶¡*
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +3 @taotao 2026-03-19 3/150 2026-03-19 14:07 by peike
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +5 pupcoco 2026-03-17 8/400 2026-03-19 13:58 by houyaoxu
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á +5 ÏëÉϰ¶µÄÀðÓã 2026-03-18 6/300 2026-03-18 17:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 312Çóµ÷¼Á +8 İå·Ï£ 2026-03-16 9/450 2026-03-18 12:39 by Linda Hu
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] ²ÄÁÏר˶326Çóµ÷¼Á +6 Ä«ìÏæ¦Ý· 2026-03-15 7/350 2026-03-17 17:10 by ruiyingmiao
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] 330Çóµ÷¼Á +3 ?½´¸øµ÷¼Á¹òÁË 2026-03-13 3/150 2026-03-14 10:13 by JourneyLucky
[¿¼ÑÐ] ÕÐÊÕ0805£¨²ÄÁÏ£©µ÷¼Á +3 18595523086 2026-03-13 3/150 2026-03-14 00:33 by 123%¡¢
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +3 dÈçÔ¸Éϰ¶ 2026-03-13 3/150 2026-03-13 10:43 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û