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liweiyi123

新虫 (初入文坛)

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虫号: 774380
注册: 2009-05-19

[交流] 【求助】请教有关BSSE的问题

我最近在做关于BSSE校正，因为是初次做，遇到了问题实在是不知道该如何解决，希望各位高手能指教指教：
以下是我的输入文件：
%nproc=4
%mem=900mb
%chk=COM-a-bsse.chk
#P b3lyp/gen Counterpoise=2  scf=tight nosymm

COM-a-bsse

0 1
  8             1.342102 0.830414 2.434002 1
  6             1.212380 2.033041 2.636576 1
49             0.146843 -0.491746 0.964148 2
  8             1.268883 -0.138306 -0.766445 2
  7             1.454464 -2.064470 1.523647 2
  8             -0.947852 -1.963542 -0.146774 2
  7             -1.739492 -0.328840 1.936401 2
  7             2.022436 -1.141017 -1.374329 2
  6             2.476833 -2.545957 0.785068 2
  6             1.095165 -2.939268 2.647683 2
  7             -1.912363 -1.488318 -1.023267 2
  6             -2.834554 -0.620585 1.191256 2
  6             -1.934935 -0.496892 3.377532 2
  6             3.049109 -1.678950 -0.370828 2
  6             2.729717 -0.465701 -2.563701 2
  6             1.146905 -2.279034 -1.885970 2
  8             3.085212 -3.601082 1.001568 2
  6             -1.180148 -0.982046 -2.260640 2
  1             0.271474 -2.492078 3.212138 2
  1             0.782844 -3.933050 2.303611 2
  6             -2.690436 -0.331458 -0.337145 2
  6             -2.825983 -2.666475 -1.293141 2
  8             -3.924430 -1.002652 1.635001 2
  1             -2.801933 0.078827 3.721579 2
  1             -1.044793 -0.142833 3.907709 2
  1             -2.117006 -1.544774 3.654320 2
  1             1.947758 -3.083119 3.321652 2
  6             3.890919 -0.520002 0.202068 2
  1             3.674674 -2.363438 -0.948488 2
  6             4.151258 0.004589 -2.248597 2
  1             2.077185 0.376039 -2.795804 2
  1             2.731703 -1.177493 -3.393165 2
  6             -0.048517 -1.890371 -2.779647 2
  1             0.791761 -2.816102 -1.014546 2
  1             1.818198 -2.927323 -2.458439 2
  1             -0.768914 -0.010794 -1.993430 2
  1             -1.919556 -0.843670 -3.055070 2
  1             -3.066516 -3.035773 -0.294471 2
  1             -2.208146 -3.414858 -1.793190 2
  1             -2.034400 0.531512 -0.444177 2
  6             -4.017967 -0.020559 -1.042999 2
  6             -4.094620 -2.314162 -2.062911 2
  1             4.793539 -0.994785 0.603492 2
  6             4.248464 0.570323 -0.831059 2
  1             3.364845 -0.078059 1.050097 2
  1             4.415860 0.760921 -2.996440 2
  1             4.861299 -0.823267 -2.374654 2
  1             -0.463330 -2.848457 -3.118355 2
  1             0.309818 -1.395038 -3.691236 2
  6             -4.896153 -1.247888 -1.308998 2
  1             -3.800928 0.493396 -1.989841 2
  1             -4.675391 -3.237808 -2.175771 2
  1             -3.854522 -1.975575 -3.080484 2
  1             3.561860 1.415631 -0.727853 2
  1             5.260436 0.947573 -0.647889 2
  1             -5.779396 -0.954912 -1.888340 2
  1             -5.237274 -1.647751 -0.350019 2
  1             0.278433 2.561352 2.424450 1
  1             2.032494 2.599788 3.098908 1
  8             -0.359952 1.617370 0.193540 2
16             0.456787 2.708007 -0.482866 2
  6             -0.690810 4.148817 -0.221726 2
  9             -0.165797 5.257520 -0.749309 2
  9             -1.874344 3.909954 -0.798301 2
  9             -0.889450 4.351779 1.093377 2
  1             -4.549723 0.697426 -0.411163 2
  8             1.670152 3.046934 0.297437 2
  8             0.580258 2.584199 -1.938148 2

In 0
LANL2DZ
****
C H O N S F 0
6-31G*
****

In 0
LANL2DZ
在LOG文件中出现这样一个警告 Warning!  In atom 3 has 49 valence electrons but only 8 basis functions.
This is less than a minimal basis set!
其中那个3号原子是铟原子。
得出的结果是：
Counterpoise: corrected energy = -2763.132661746552
Counterpoise: BSSE energy =    9.785198237410
这个能量与我之前算出的没有校正的能量2263.024488存在太大的偏差。
我在想是否是因为我用的LANL2DZ对于铟原子小了，但是我却又找不到合适的基组，还是关于分基组计算就不适合做BSSE校正，这样会不会引起基组之间的混乱啊？！

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