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liuyu1989
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 3438
- ºì»¨: 1
- Ìû×Ó: 355
- ÔÚÏß: 423.1Сʱ
- ³æºÅ: 1168315
- ×¢²á: 2010-12-12
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
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gmy1990: ½ð±Ò+2 2013-05-10 03:32:24
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gmy1990: ½ð±Ò+2 2013-05-10 03:32:24
| Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.(http://blog.sciencenet.cn/blog-116701-628904.html) |
4Â¥2013-05-09 19:25:25
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8Â¥2013-05-10 10:33:40
³Â¾üΰ
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 48 (СѧÉú)
- ½ð±Ò: 1875.7
- É¢½ð: 673
- ºì»¨: 3
- ɳ·¢: 3
- Ìû×Ó: 1330
- ÔÚÏß: 152.9Сʱ
- ³æºÅ: 1699386
- ×¢²á: 2012-03-18
- ÐÔ±ð: GG
- רҵ: ÓлúºÏ³É

2Â¥2013-05-09 15:22:02
liushuang16
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 870.3
- Ìû×Ó: 67
- ÔÚÏß: 21Сʱ
- ³æºÅ: 1488389
- ×¢²á: 2011-11-12
- רҵ: µç»¯Ñ§
3Â¥2013-05-09 17:01:33
agent99
½û³æ (ÕýʽдÊÖ)
Îﻯ³ÌÐòÔ³
- Ó¦Öú: 75 (³õÖÐÉú)
- ¹ó±ö: 0.001
- ½ð±Ò: 3630.7
- É¢½ð: 70
- ºì»¨: 8
- ɳ·¢: 1
- Ìû×Ó: 392
- ÔÚÏß: 177.5Сʱ
- ³æºÅ: 1247746
- ×¢²á: 2011-03-28
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

5Â¥2013-05-10 03:51:47
liushuang16
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 870.3
- Ìû×Ó: 67
- ÔÚÏß: 21Сʱ
- ³æºÅ: 1488389
- ×¢²á: 2011-11-12
- רҵ: µç»¯Ñ§
6Â¥2013-05-10 08:49:45
liushuang16
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 870.3
- Ìû×Ó: 67
- ÔÚÏß: 21Сʱ
- ³æºÅ: 1488389
- ×¢²á: 2011-11-12
- רҵ: µç»¯Ñ§
7Â¥2013-05-10 08:52:02
agent99
½û³æ (ÕýʽдÊÖ)
Îﻯ³ÌÐòÔ³
- Ó¦Öú: 75 (³õÖÐÉú)
- ¹ó±ö: 0.001
- ½ð±Ò: 3630.7
- É¢½ð: 70
- ºì»¨: 8
- ɳ·¢: 1
- Ìû×Ó: 392
- ÔÚÏß: 177.5Сʱ
- ³æºÅ: 1247746
- ×¢²á: 2011-03-28
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

9Â¥2013-05-11 01:11:44
liushuang16
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 870.3
- Ìû×Ó: 67
- ÔÚÏß: 21Сʱ
- ³æºÅ: 1488389
- ×¢²á: 2011-11-12
- רҵ: µç»¯Ñ§
10Â¥2013-05-12 08:58:42









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