| ²é¿´: 565 | »Ø¸´: 8 | |||||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||||
xuhu_11½ð³æ (Ö°Òµ×÷¼Ò)
|
[½»Á÷]
¡¾ÇóÖú¡¿GAMESS ³ö´í
|
||||
|
³¢ÊÔGAMESS³ÌÐò£¬Ê¹ÓÃlanl2dz»ù×é ¶ÔÂÈ»¯ßÁà¤Ìåϵ×öµ¥µãÄܼÆË㣬³öÏÖÁËÁ½¸öÎÊÌ⣺ ´íÎóÒ» ÊäÈë $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE UNITS=BOHR NPRINT=-5 NOSYM=1 INTTYP=HONDO ITOL=26 ICUT=24 MAXIT=50 MULT=1 ICHARG=-1 $END $SYSTEM MEMORY=600000 $END $GUESS GUESS=HCORE $END $DATA ÏÔʾ **** ERROR, NO $DATA GROUP WAS FOUND EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Mar 16 19:58:52 2010 Ö»ÄܶÁÈ벿·Ö×ø±ê£¬È»ºó³öÏÖÉÏÊöÐÅÏ¢£» ´íÎó¶þ ÊäÈë $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE UNITS=BOHR NPRINT=-5 NOSYM=1 INTTYP=HONDO ITOL=30 ICUT=30 MAXIT=50 MULT=1 ICHARG=-1 $END $SYSTEM MEMORY=600000 $END $GUESS GUESS=HCORE $END $DATA ÏÔʾ **** ERROR READING INPUT GROUP $CONTRL ***** THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE ¡¡¡¡¡¡¡¡£¨Ïà¹Ø±ê×¼ÊäÈë·ûºÅ£© TYPING ERROR IN $CONTRL INPUT - CHECK NEAR $ MARKER EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Mar 16 22:25:33 2010 ²»ÖªµÀ$CONTRL³öÁ˺ιÊÕÏ£¬×ø±êÒ²ÊÇÖ»¶ÁÈëÁ˲¿·Ö ³õѧէµ½£¬Çë¸÷λ²»ÁßÖ¸½Ì£¬Ð»Ð»£¡ |
» ²ÂÄãϲ»¶
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
Ò»Ö¾Ô¸ÄÏ´óÀíÂÛÓë¼ÆË㻯ѧ·½Ïò£¨070300£©342·Ö£¬Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ205È˻ظ´
»¶Ó»¯Ñ§¡¢»¯¹¤¡¢ÎïÀí¡¢²ÄÁÏ¡¢»ò¼ÆËã»ú±³¾°µÄ¿¼ÑÐ×Éѯ
ÒѾÓÐ0È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
A Çø¹ýÏ߾ͿÉÉê£¡ÖØÇìË«·Ç¹«°ì¸ßУ 0856µ÷¼Á£¬½ÓÊÜ¿çרҵ£¡ÄÉÃײÄÁÏ / Èó»¬ÈÈÃÅ·½Ïò
ÒѾÓÐ0È˻ظ´
»¶Óµ÷¼Á³¤½Ê¦·¶Ñ§ÔºÌÀÀÏʦ¿ÎÌâ×éµÄ˶ʿÑо¿Éú
ÒѾÓÐ0È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ5È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯¹¤Ñ§ÔºÕÐÊÕµ÷¼ÁÉúÀ²£¡
ÒѾÓÐ1È˻ظ´
Öйúµç»ú¹¤³Ìѧ±¨µÄͶ¸åϵͳ
ÒѾÓÐ0È˻ظ´

beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13043.7
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4673
- ÔÚÏß: 927.1Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ
¡ï
yjcmwgk(½ð±Ò+1): 2010-03-17 13:07
xuhu_11(½ð±Ò+1): 2010-03-17 13:24
yjcmwgk(½ð±Ò+1): 2010-03-17 13:07
xuhu_11(½ð±Ò+1): 2010-03-17 13:24
|
$ǰ±ØÐëÓÐÒ»¸ö¿Õ¸ñ ¿ÉÄÜÊÇÎļþ¸ñʽµÄÎÊÌâ¡£ÓÃdos2unixת»¯ºóÔÙÊÔÊÔ |

4Â¥2010-03-17 12:03:30
xuhu_11
½ð³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 1570
- É¢½ð: 596
- ºì»¨: 1
- Ìû×Ó: 4411
- ÔÚÏß: 477.6Сʱ
- ³æºÅ: 653595
- ×¢²á: 2008-11-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
Ö±½ÓÈ¥µôINTTYP£¬½øÈë $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE NPRINT=-5 NOSYM=1 MULT=1 ICHARG=-1 ITOL=26 ICUT=24 MAXIT=50 $END $SYSTEM MEMORY=600000 $END $GUESS GUESS=HCORE $END $DATA C5NH4Cl C1 CARBON 6.0 0.0034800 0.0000000 0.0165580 S 3 1 172.2560000 0.0617669 2 25.9109000 0.3587940 3 5.5333500 0.7007130 ¡¡¡¡¡¡ **** ERROR, NO $DATA GROUP WAS FOUND ![]() ![]() ![]() |

3Â¥2010-03-17 09:17:12
xuhu_11
½ð³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 1570
- É¢½ð: 596
- ºì»¨: 1
- Ìû×Ó: 4411
- ÔÚÏß: 477.6Сʱ
- ³æºÅ: 653595
- ×¢²á: 2008-11-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

5Â¥2010-03-17 13:25:49
xuhu_11
½ð³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 14 (СѧÉú)
- ½ð±Ò: 1570
- É¢½ð: 596
- ºì»¨: 1
- Ìû×Ó: 4411
- ÔÚÏß: 477.6Сʱ
- ³æºÅ: 653595
- ×¢²á: 2008-11-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

6Â¥2010-03-17 14:38:28














»Ø¸´´ËÂ¥
