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#p ROMP2/6-31+G(d) polar=enonly scf=tight iop(2/15=1) test

beta-li-L ub3lyp geom

0 2
1            0.421621    0.000128   -4.850439
6           -0.220503    0.000375   -3.977241
7            0.337921   -0.000033   -2.768617
1           -1.303878    0.000945   -4.110912
6           -0.382212    0.000224   -1.634417
7            0.328616   -0.000251   -0.489673
1           -1.481313    0.000790   -1.649165
6           -0.271031   -0.000064    0.717247
7            0.421359   -0.000523    1.820512
1           -1.377902    0.000495    0.735213
6           -0.298963   -0.000275    2.997521
7            0.283976   -0.000685    4.142121
1           -1.403190    0.000292    2.897380
1           -0.421672   -0.000405    4.882900
3            1.911317   -0.000960   -1.545774

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ROMP2¼ÆË㳬¼«»¯ÂÊ£¬ÈçºÎµÃµ½·ÖÁ¿ÄØ£¿

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Originally posted by kanglz at 2011-03-11 12:41:08:
ȷʵÓÐһЩÎÄÏ×Éæ¼°µ½ROMP2·½·¨¼ÆË㳬¼«»¯ÂÊ£¬ËûÃǵÄÊý¾Ý¶¼ÄÜÌṩµÚÒ»³¬¼«»¯Âʵĸ÷·ÖÁ¿£¬ÎÒºÜÏëÖªµÀËûÃÇÊÇÔõô×öµ½µÄ¡£
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4Â¥2011-03-12 22:27:09
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2Â¥2011-03-10 21:37:23
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kanglz

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ÒýÓûØÌû:
Originally posted by °¢Ì©Ë¹ÌØ at 2011-03-10 21:37:23:
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ȷʵÓÐһЩÎÄÏ×Éæ¼°µ½ROMP2·½·¨¼ÆË㳬¼«»¯ÂÊ£¬ËûÃǵÄÊý¾Ý¶¼ÄÜÌṩµÚÒ»³¬¼«»¯Âʵĸ÷·ÖÁ¿£¬ÎÒºÜÏëÖªµÀËûÃÇÊÇÔõô×öµ½µÄ¡£
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3Â¥2011-03-11 12:41:08
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