| ²é¿´: 1258 | »Ø¸´: 3 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
leslie306гæ (СÓÐÃûÆø)
|
[ÇóÖú]
Gaussian¼ÆËãÆµÂÊ ÊäÈëÎļþ±à¼£¬ÇëÖ¸½Ì
|
||
|
¸Õ½Ó´¥gaussian£¬Ä¿Ç°ÓõÄÊÇ09w¡£ÏëÒª¼ÆËã·Ö×ӵļòгÕñ¶¯µÄÎüÊÕÆµÂÊ£¬ÒÔ¼°Õñ¶¯×ª¶¯µÄñîºÏ×÷ÓõÄÎüÊÕÆµÂÊ£¬ÇëÎÊ´óÉñÃÇ£¬Ó¦¸ÃÈçºÎ±àдÊäÈëÎļþÄØ£¿ ÎÒ×Ô¼ºÐ´Á˸ö£¬µ«ÊÇÒ»ÔËÐÐ ¾Í±¨´í¡£¡£¡£º¹ ´íÎóÊÇÕâÑùµÄ£º severe error message #2070 the processing of the last link ended abnormally£¬All processing has been aborted¡£ ÎÒÏëÊÇÎÒ×Ô¼ºÐ´µÄÓÐÎÊÌâ°É¡£Çó´óÉñÖ¸½ÌÏ£¬²»Ê¤¸Ð¼¤¡£ ÎÒ×Ô¼ºÐ´µÄÊÇ£º # opt=(calcall,hinderedrotor) freq=(noraman,vibrot) b3lyp/3-21g Title Card Required 0 1 C -3.67827829 -1.75628212 0.00026300 C -2.30547729 -1.75628212 0.00026300 C -1.58353929 -0.53116112 0.00026300 C -2.30140929 0.69270488 0.00063300 C -3.72282529 0.66333188 0.00078700 C -4.39433029 -0.53464312 0.00049700 H 0.38553371 -1.45612612 0.00002000 H -4.23900929 -2.70262812 0.00018300 H -1.74068829 -2.70060412 0.00003500 C -0.16181229 -0.50161812 0.00000000 C -1.57865929 1.91743088 0.00074800 H -4.27006629 1.61778788 0.00086900 H -5.49396729 -0.56101012 0.00059900 C -0.20579829 1.91749888 0.00047500 C 0.51021371 0.69560688 0.00001600 H -2.14311529 2.86197188 0.00100800 H 0.35489371 2.86382988 0.00029700 H 1.60984171 0.72207188 -0.00016600 |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
Gaussian |
» ²ÂÄãϲ»¶
È«½±²©Ê¿ Ó¢¹úÀûÎïÆÖ´óѧ ¡Á ̨ÍåÇ廪´óѧ ÁªºÏÅàÑø
ÒѾÓÐ0È˻ظ´
Ѱ²©µ¼
ÒѾÓÐ13È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ181È˻ظ´
»ù½ðÕýÎÄ30Ò³Ö¸µÄÊDZ¨¸æÕýÎÄ»¹ÊÇÕû¸öÉêÇëÊé
ÒѾÓÐ9È˻ظ´
ÇóENDNOTEÆÆ½âÈí¼þ°²×°°ü
ÒѾÓÐ4È˻ظ´
ºÓº£´óѧ £¨211.˫һÁ÷¸ßУ£©¸ÆîÑ¿ó¹âµçʵÑéÊÒ¶¡ÓÂÍŶӻ¶ÓÓÐÖ¾ÇàÄ꣡
ÒѾÓÐ3È˻ظ´
ºÚÁú½Ê¡Ô×ÓÄÜÑо¿Ôº»¯Ñ§¿ÎÌâ×éÕÐÊÕ2026¼¶»¯Ñ§×¨Òµ»ò»¯Ñ§Ïà¹Ø×¨ÒµË¶Ê¿Éú
ÒѾÓÐ0È˻ظ´
¹þ¶û±õ¹¤Òµ´óѧ£¨ÉîÛÚ£©ÂÌÉ«»¯Ñ§ÍŶÓÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Éú
ÒѾÓÐ11È˻ظ´
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÈçºÎÔÚgaussian09ÖÐÓ¦ÓÃMC3BB·ºº¯£¬Ó¦ÈçºÎÉèÖòÎÊýÄØ£¿
ÒѾÓÐ9È˻ظ´
Gaussian ¼ÆËã´íÎó
ÒѾÓÐ4È˻ظ´
GaussianViewÄÚ×ø±ê¸ñʽµÄÊäÈëÎļþ½âÊͺÍQST2ÎÊÌâ?
ÒѾÓÐ7È˻ظ´
GaussianµÄoniom¼ÆËãÖй̶¨MMÇøÓÅ»¯±¨´í
ÒѾÓÐ9È˻ظ´
Gaussian 09 ¼ÆËã³öÀ´µÄchkÎļþÎÞ·¨×ª»¯³ÉfchkÎļþ£¬Çó¸ßÊÖÖ¸½Ì£¡
ÒѾÓÐ9È˻ظ´
gaussianÔËËã³ö´í£¬Ìù³ölogºÍÊäÈëÎļþÇó¸ßÊÖ¸øÖ¸µãÒ»ÏÂ
ÒѾÓÐ9È˻ظ´
GaussianƵÂʼÆË㣬ÈçºÎ¼Óζȣ¿
ÒѾÓÐ13È˻ظ´
Gaussian ¼ÆËãÀÂü¹âÆ××îºóʱ¿Ì³ö´í
ÒѾÓÐ14È˻ظ´
GaussianÓÅ»¯³ö´í£¬ÇóÖú£¬Ð»Ð»
ÒѾÓÐ8È˻ظ´
gaussian 09 ×öºÃÊäÈëÎļþºó×ÜÊǹØÁª²»ÉÏ£¬×Ü˵ÕÒ²»µ½Îļþ£¬Çë¸ßÊÖÖ¸µã£¡
ÒѾÓÐ16È˻ظ´
GAUSSIAN¼ÆËãÓï·¨´íÎó
ÒѾÓÐ7È˻ظ´
Gaussian¼ÆËãµÄËæ»úÐÔ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿ÔÚgaussian¹ý¶É̬ÓÅ»¯¼ÆËã³öÏÖµÄÎÊÌâ~Çë½Ì¸ßÊÖ~
ÒѾÓÐ3È˻ظ´
leslie306
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 3.6
- Ìû×Ó: 61
- ÔÚÏß: 66.5Сʱ
- ³æºÅ: 2467303
- ×¢²á: 2013-05-16
- רҵ: ¸ß·Ö×Ó×é×°Ó볬·Ö×ӽṹ
|
ÊÇgaussianview×Ô¼ºÉú³ÉµÄ£¬ÎÒÔÙ¶à¼Ó¼¸¸ö¿Õ¸ñÊÔÊÔ¡£Ð»Ð»¡£Âé·³ÔÙ°ïæ¿´¿´ÓÐûÓÐʲôÆäËû´íÎó |
3Â¥2013-05-24 16:41:03
dai_shen844
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 36 (СѧÉú)
- ½ð±Ò: 1118.7
- É¢½ð: 100
- ºì»¨: 2
- Ìû×Ó: 275
- ÔÚÏß: 96.7Сʱ
- ³æºÅ: 1721764
- ×¢²á: 2012-03-28
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

2Â¥2013-05-24 16:31:51
dai_shen844
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 36 (СѧÉú)
- ½ð±Ò: 1118.7
- É¢½ð: 100
- ºì»¨: 2
- Ìû×Ó: 275
- ÔÚÏß: 96.7Сʱ
- ³æºÅ: 1721764
- ×¢²á: 2012-03-28
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï
leslie306: ½ð±Ò+5 2013-05-27 14:03:19
leslie306: ½ð±Ò+5 2013-05-27 14:03:19
|
#p opt freq b3lyp/3-21g ¿ÉÒÔÏÈÕâÑùÅÜһϣ¬Èç¹ûÔËÐÐûÎÊÌ⣬ÔÙ¼ÓÈëÆäËû¹Ø¼ü´Ê~ ÎÒÒ²ÊÇС×äÒ»Ãû£¬Ï£Íû¶ÔÄãÓаïÖú~ |

4Â¥2013-05-24 17:11:06













»Ø¸´´ËÂ¥
