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sour1993

新虫 (初入文坛)

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虫号: 3748736
注册: 2015-03-18
专业: 理论和计算化学

[交流] 如何在高斯中使Se的APS为0？

我现在想通过gaussian03做一个小分子的力场，但是分析的时候提示我

For atom[5]:Se1, the best APS is not zero, bonds involved by this atom are frozen

之前的时候我设置了一下Se的半径，不知道有没有关系？还有APS到底是什么？

源文件如下：

%mem=8GB
%nprocshared=8
# freq b3lyp/6-31g(d) iop(6/33=2,6/42=6)  Pop=readradii

Title Card Required

0 1
C                0.57491800 -3.17655200 0.05539900
C                1.84911000 -2.40073300 -0.18326500
C                2.61219400 -2.31530500 -1.30066400
O                0.15109700 -3.93441200 -0.84388200
Se                3.86534800 -0.92807500 -1.13882800
N                2.23151700 -1.50862700 0.80597200
N                0.03374800 -2.82705000 1.22514100
C                -1.31054700 -3.34046700 1.43459400
C                -2.16621600 -2.45368700 0.56074700
C                -1.70143800 -3.27958700 2.91230500
C                -3.03984500 1.09292100 0.05802100
C                -3.00429000 -0.39831400 -0.18201000
C                -3.31440600 -1.10198000 -1.29866200
O                -3.48823000 1.83933500 -0.83888700
Se             -2.73903500 -2.88080500 -1.13804100
N                -2.42014700 -1.17563400 0.80562100
N                -2.46285900 1.38619300 1.22615700
C                -2.23592300 2.80698800 1.43710300
C                -1.04127600 3.10433600 0.56153600
C                -1.98716900 3.11368400 2.91486200
C                2.46547300 2.08520800 0.05425500
C                1.15549100 2.79843500 -0.18597000
C                0.69830600 3.41378200 -1.30417900
O                3.33493300 2.09840000 -0.84378600
Se             -1.12913300 3.80664700 -1.14034400
N                0.19315600 2.68603600 0.80488200
N                2.43290800 1.44199800 1.22417900
C                3.55015200 0.53556900 1.43543600
C                3.21081300 -0.64884700 0.56133600
C                3.69186900 0.16807700 2.91351900
H                2.46570800 -2.90019600 -2.19648300
H                1.61311000 -1.49680200 1.62461000
H                -1.41903100 -4.36932300 1.06389900
H                -2.73105900 -3.61668500 3.07472700
H                -1.02496600 -3.92547800 3.47965600
H                -1.59522600 -2.26435400 3.31139300
H                -3.75017800 -0.68322900 -2.19355100
H                -2.09921300 -0.64598500 1.62365300
H                -3.07319500 3.41537900 1.06753200
H                -1.16193900 2.51271700 3.31382800
H                -2.88513300 2.85160600 3.48204900
H                -1.76317000 4.17354700 3.07820900
H                1.27661500 3.57777000 -2.20124800
H                0.49366100 2.14669600 1.62433300
H                4.49542800 0.95634400 1.06511400
H                4.49707400 -0.55648900 3.07721400
H                2.75852600 -0.24485300 3.31310500
H                3.91487700 1.07708500 3.47981500

Se 1.97

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