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老师您好,
最近我在用Multiwfn计算小分子的LEA值,但是在计算过程中发现一个问题,就是当我计算完一个分子的ESP后(默认条件下,即12-0),通过-1返回主菜单后,再直接计算LEA值(即12-2-4-0,这里用①代替),会与新开程序时计算得到的LEA值(这里用②代替)差很多。同样的,我在计算完ALIE后,通过-1返回主菜单再直接计算LEA的值(这里用③代替)也会与新开程序计算得到的LEA值差很多,不过值①与值③是完全相同的。在计算期间,输入的fch文件没有任何改动。
另外,在计算ALIE时则不会受到我上一步计算数值的影响。
不知道这是不是我计算步骤错误,我该采信哪个数值?
数值①和③即计算完ESP或ALIE后再计算得到的LEA:
Volume: 473.47773 Bohr^3 ( 70.16218 Angstrom^3)
Estimated density according to mass and volume (M/V): 2.4633 g/cm^3
Minimal value: -4.05953 eV, Maximal value: -2.69074 eV
Overall surface area: 327.54536 Bohr^2 ( 91.72206 Angstrom^2)
Positive surface area: 0.00000 Bohr^2 ( 0.00000 Angstrom^2)
Negative surface area: 327.54536 Bohr^2 ( 91.72206 Angstrom^2)
Overall average value: -0.1379001 a.u. ( -3.75245 eV, -86.53368 kcal/mol)
Positive average value: NaN a.u. ( NaN eV, NaN kcal/mol)
Negative average value: -0.1379001 a.u. ( -3.75245 eV, -86.53368 kcal/mol)
Overall variance: 0.000122 a.u.^2 ( 0.09025 eV^2, 0.47994E+02 kcal/mol^2)
Positive variance: 0.000000 a.u.^2 ( 0.00000 eV^2, 0.00000E+00 kcal/mol^2)
Negative variance: 0.000122 a.u.^2 ( 0.09025 eV^2, 0.47994E+02 kcal/mol^2)
数值②即新开程序后计算得到的LEA:
olume: 473.47773 Bohr^3 ( 70.16218 Angstrom^3)
Estimated density according to mass and volume (M/V): 2.4633 g/cm^3
Minimal value: -52.31489 eV, Maximal value: -19.55196 eV
Overall surface area: 327.54536 Bohr^2 ( 91.72206 Angstrom^2)
Positive surface area: 0.00000 Bohr^2 ( 0.00000 Angstrom^2)
Negative surface area: 327.54536 Bohr^2 ( 91.72206 Angstrom^2)
Overall average value: -1.2132229 a.u. ( -33.01347 eV, -761.30950 kcal/mol)
Positive average value: NaN a.u. ( NaN eV, NaN kcal/mol)
Negative average value: -1.2132229 a.u. ( -33.01347 eV, -761.30950 kcal/mol)
Overall variance: 0.123165 a.u.^2 ( 91.19884 eV^2, 0.48499E+05 kcal/mol^2)
Positive variance: 0.000000 a.u.^2 ( 0.00000 eV^2, 0.00000E+00 kcal/mol^2)
Negative variance: 0.123165 a.u.^2 ( 91.19884 eV^2, 0.48499E+05 kcal/mol^2)
因为得到的数值相差很大,暂时也找不到其它文献值做验证,所以向您进行请教。谢谢老师!
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