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gmy1990(½ð±Ò+2): ·Ç³£¸ÐлÄã¶ÔÂÛ̳µÄ¹±Ï×£¬½±ÀøÒ»Ï£¡ 2011-06-14 21:07:00
herarysara(½ð±Ò+20): 5 2011-06-15 10:37:54
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herarysara(½ð±Ò+20): 5 2011-06-15 10:37:54
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http://www.gaussian.com/g_tech/g_ur/k_scf.htm SCF=(Conver=N) Sets the SCF convergence criterion to 10**(-N). This is a density-based convergence criterion except for GVB and CASSCF, for which it is in terms of the orbital change and energy change, respectively. |
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4Â¥2011-06-15 13:31:16














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