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°ÝÂ¥ÉÏ´óÅ££¡ ×Ô¼ºËÑË÷µÄÒ³Ãæ£º http://www.cup.uni-muenchen.de/ch/compchem/pop/npa1.html ºÍһƪÎÄÏ× http://www.cup.uni-muenchen.de/ch/compchem/pop/zipse_2005_97.pdf |
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zhou2009(½ð±Ò+3): 2011-02-10 09:51:32
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NPA charge is sensitive to the using of basis set. Why not use NBO charge to analyze charge distribution? You can say That is right, NPA charge is sensitive to the using of basis set. .....ÄãµÄ½âÊÍ»ù×éµÄÓ°Ïì¼°ÄãÎÄÕÂÖÐÊÇ·ñ¿¼ÂÇ»ù×éÒòËØÏòËû˵Ã÷¡£½ÓÏÂÀ´ In the NBO analysis, after writing the keyword pop=nbo in the input file, then calculates it, in the output file, we can see the NPA charge, that is, the atomic charge on the atom, it is part of the result of NBO analysis, actually, NPA charge is more appropriate than NBO charge. |
6Â¥2011-02-10 00:58:02
7Â¥2011-02-10 09:21:25
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