| ²é¿´: 1798 | »Ø¸´: 5 | ||
ecowkxͳæ (³õÈëÎÄ̳)
|
[ÇóÖú]
¹ý¶É̬ÓÅ»¯±¨´í ÒÑÓÐ1È˲ÎÓë
|
|
¸÷·´óÉñ£¬Ã¸ÌåϵÓÅ»¯Ñ°ÕÒ¹ý¶É̬£¬Ò»Ö±±¨link9999£¬ËĸöÊÕÁ²±ê×¼forceÑÏÖØÆ«²îµ«ÊÇÎ»ÒÆÈ´ÊÕÁ²ÁË£¬Çë´ó¼ÒÖ¸½ÌÓÐûÓкõķ½·¨£¡ Item Value Threshold Converged? Maximum Force 2.696302 0.002500 NO RMS Force 0.351127 0.001667 NO Maximum Displacement 0.000000 0.010000 YES RMS Displacement 0.000000 0.006667 YES Maximum MM Force 0.616730 0.002500 NO RMS MM Force 0.022426 0.001667 NO Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. Êdzõʼ½á¹¹Æ«²îÌ«´óÁËô£¬ÒªÔõÑùµ÷Õû¡£ |
» ²ÂÄãϲ»¶
²©Ê¿ÉúÕÐÉú, ²ÄÁÏÄ£Äâ·½Ïò£¬University of South Carolina
ÒѾÓÐ1È˻ظ´
TcÊý¾ÝÄâºÏ
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ158È˻ظ´
º«¹ú¸ªÉ½´óѧ´¢ÄÜµç³ØÓ빦ÄܲÄÁÏʵÑéÊÒ³ÏÕв©ºó£¨µç³Ø/µç»¯Ñ§/Æ÷¼þÖÆ±¸/MOFºÏ³É£©
ÒѾÓÐ187È˻ظ´
Æí¸££¡
ÒѾÓÐ79È˻ظ´
É¢½ðÇóºÃÔË
ÒѾÓÐ315È˻ظ´
²©Ê¿ÉúÕÐÉú, ²ÄÁÏÄ£Äâ·½Ïò£¬University of South Carolina
ÒѾÓÐ0È˻ظ´
Postdoc position, materials simulations/machine learning, U. of South Carolina
ÒѾÓÐ0È˻ظ´
Æí¸£Çà»ù
ÒѾÓÐ34È˻ظ´
Å£À´£¡Ã×À´£¡ÃæÀ´£¡
ÒѾÓÐ8È˻ظ´
2027É격×Éѯ
ÒѾÓÐ11È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚDmol3ÓÅ»¯¹ý¶É̬ËÑË÷ÎÊÌâ
ÒѾÓÐ9È˻ظ´
neb¹ý¶É̬ÊÕÁ²ÎÊÌâ
ÒѾÓÐ12È˻ظ´
Ϊʲô»á³öÏÖl9999´íÎó¼°¹ý¶É̬³õʼ½á¹¹ÔõôÉ趨£¿
ÒѾÓÐ14È˻ظ´
¼ÆËã¹ý¶É̬±¨l999´íÎó
ÒѾÓÐ12È˻ظ´
gaussian L508´íÎó
ÒѾÓÐ4È˻ظ´
ÓйØIRC·ÖÎöÑéÖ¤¹ý¶É̬µÄÎÊÌâ
ÒѾÓÐ16È˻ظ´
gaussian09¹ý¶É̬ÓÅ»¯³öÏÖl103´íÎó£¬Çó½â¾ö
ÒѾÓÐ6È˻ظ´
½øÐйý¶É̬¼ÆËãʱlink died
ÒѾÓÐ10È˻ظ´
vasp¼ÆËã¹ý¶É̬ÎÊÌâ
ÒѾÓÐ13È˻ظ´
¹ØÓÚʹÓÃDmol3½øÐйý¶É̬ËÑË÷µÄÎÊÌ⣡
ÒѾÓÐ18È˻ظ´
Error termination via Lnk1e in d:\g09\l103.exe
ÒѾÓÐ9È˻ظ´
gaussian09 ¹ý¶É̬ÎÊÌâ
ÒѾÓÐ5È˻ظ´
¹ý¶É̬¼ÆËã³ö´í
ÒѾÓÐ5È˻ظ´
TS·½·¨¼ÆËã¹ý¶É̬³öÏÖµÄÎÊÌâ
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿ÔÚgaussian¹ý¶É̬ÓÅ»¯¼ÆËã³öÏÖµÄÎÊÌâ~Çë½Ì¸ßÊÖ~
ÒѾÓÐ3È˻ظ´
¡¾ÇóÖú¡¿ÓÃvaspËÑѰ¹ý¶É̬µÄÇë½ø
ÒѾÓÐ16È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÓÅ»¯¹ý¶É̬³ö´í
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã¹ý¶É̬²»ÊÕÁ²£¬ÇëÎÊÈçºÎ½â¾ö£¿
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿L9999±¨´í
ÒѾÓÐ7È˻ظ´
С·¶·¶1989
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 123 (¸ßÖÐÉú)
- ½ð±Ò: 3821.3
- É¢½ð: 968
- ºì»¨: 243
- Ìû×Ó: 1979
- ÔÚÏß: 452.8Сʱ
- ³æºÅ: 2013403
- ×¢²á: 2012-09-19
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

2Â¥2014-09-18 07:33:26
ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2014-09-18 08:39:22
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
|
±¾ÌûÄÚÈݱ»ÆÁ±Î |
4Â¥2014-09-18 08:54:50
ecowkx
ͳæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 115
- Ìû×Ó: 16
- ÔÚÏß: 18.9Сʱ
- ³æºÅ: 2967506
- ×¢²á: 2014-02-14
- רҵ: ÉúÎﻯѧ
|
#p opt=(ts,noeigentest,CalcFC) oniom(b97d/6-31g(d):amber=hardfirst)=embedcharge nosymm geom=connectivity gfinput iop(2/15=3,6/7=3,2/11=1) test pop=mk ²»ºÃÒâ˼£¬Íü¼ÇÌùÊäÈëÎļþÁË£¬ÕâÊÇ·Å¿ªÅÜµÄ ÎÒʵÑéÊÒѧ½ãÍÆ¼öÎÒ #p opt=(ts,noeigentest,modredundant,loose) oniom(b97d/6-31g(d):amber=hardfirst)=embedcharge nosymm geom=connectivity gfinput iop(2/15=3,6/7=3,2/11=1) test pop=mk ²»¹ýÕâÁ½¸ö¶¼»á±¨´í |
5Â¥2014-09-18 19:50:19
ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
6Â¥2014-09-19 07:55:45









»Ø¸´´ËÂ¥
30