标题: Multiwfn按教程4.1.2计算，结果疑问 [打印本页] 作者Author: jgslinjin 时间: 2015-11-19 14:59 标题: Multiwfn按教程4.1.2计算，结果疑问 Multiwfn3.3.8(DEV)按照教程第4.1.2Calculate ESP at nuclear positions to evaluate interaction strength of H 2 O···HF的操作，教程上结果是User defined real space function: -0.2228775074E+02。实际却是 0.1000000000E+01。过程复制如下：
------------ Main function menu ------------
-4 Exclude some atoms contribution to property
-3 Obtain a fragment contribution to property
0 Show molecular structure and view orbitals
1 Output all properties at a point
2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region
6 Check & modify wavefunction
7 Population analysis
8 Orbital composition analysis
9 Bond order analysis
10 Plot Total/Partial/Overlap population density-of-states (DOS)
11 Plot IR/Raman/UV-Vis/ECD/VCD spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
100 Other functions (Part1)
200 Other functions (Part2)
1000
0 Return to main menu
1 Set reference point, current(Bohr): 0.000000 0.000000 0.000000
2 Set iuserfunc, current: 0
3 Set iskipnuc, current: 0
4 Set the plane for user-defined function 38 (Not defined)
10 Set the number of threads, current: 4
100 Check the sanity of present wavefunction
3
Input the index of the nucleus, e.g. 24
1
Done!
------------ Main function menu ------------
-4 Exclude some atoms contribution to property
-3 Obtain a fragment contribution to property
0 Show molecular structure and view orbitals
1 Output all properties at a point
2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region
6 Check & modify wavefunction
7 Population analysis
8 Orbital composition analysis
9 Bond order analysis
10 Plot Total/Partial/Overlap population density-of-states (DOS)
11 Plot IR/Raman/UV-Vis/ECD/VCD spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
100 Other functions (Part1)
200 Other functions (Part2)
1
Input x,y,z, divided by space or comma, e.g. 3.3,2.0,-0.3
or input e.g. "a5" to use nuclear position of atom 5
input e.g. "o8" to select orbital 8, whose wavefunction value will be shown
input e.g. "f3" to select function 3, whose gradient and Hessian will be sho
wn, input "allf" can print all available functions
input "q" to return
a1
Note: Unless otherwise specified, all units are in a.u.
Atom 1 X,Y,Z(Bohr): -0.07041989 -2.34299811 0.00000000
Density of all electrons: 0.2985454018E+03
Density of Alpha electrons: 0.1492727009E+03
Density of Beta electrons: 0.1492727009E+03
Spin density of electrons: 0.0000000000E+00
Lagrangian kinetic energy G(r): 0.6531209654E+02
Hamiltonian kinetic energy K(r): 0.8359983280E+06
Potential energy density V(r): -0.8360636401E+06
Energy density E(r) or H(r): -0.8359983280E+06
Laplacian of electron density: -0.3343732064E+07
Electron localization function (ELF): 0.9999970927E+00
Localized orbital locator (LOL): 0.9982971846E+00
Local information entropy: -0.4035124541E+02
Reduced density gradient (RDG): 0.1000000000E+03
Reduced density gradient with promolecular approximation: 0.1000000000E+03
Sign(lambda2)*rho: -0.2985454018E+03
Sign(lambda2)*rho with promolecular approximation: 0.2923977575E+03
Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : NaN
Source function, ref.: 0.00000 0.00000 0.00000 : 0.1135150906E+06
Wavefunction value for orbital 1 : 0.1197016414E+02
Average local ionization energy: 0.0000000000E+00
User defined real space function: 0.1000000000E+01
ESP from nuclear charges: 0.1000000000E+04
ESP from electrons: -0.2548426058E+02
Total ESP: 0.9745157394E+03 a.u. ( 0.2651792E+05 J/C, 0.6115184E+06 kcal/mol)
Note: Below information are for electron density
Components of gradient in x/y/z are:
0.5421311100E+01 -0.5393215713E+01 -0.6162565232E-12
Norm of gradient is: 0.7647051050E+01
Components of Laplacian in x/y/z are:
-0.1114567059E+07 -0.1114572212E+07 -0.1114592793E+07
Total: -0.3343732064E+07
Hessian matrix:
-0.1114567059E+07 0.9537536439E+01 0.1045795368E-12
0.9537536439E+01 -0.1114572212E+07 -0.1950947110E-13
0.1045795368E-12 -0.1950947110E-13 -0.1114592793E+07
Eigenvalues of Hessian: -0.1114559756E+07 -0.1114579515E+07 -0.1114592793E+07
Eigenvectors(columns) of Hessian:
0.7939835044E+00 -0.6079393019E+00 0.0000000000E+00
0.6079393019E+00 0.7939835044E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.1000000000E+01
Determinant of Hessian: -0.1384620142D+19
Ellipticity of electron density: 0.000012
eta index: -1.000030
Input x,y,z, divided by space or comma, e.g. 3.3,2.0,-0.3
or input e.g. "a5" to use nuclear position of atom 5
input e.g. "o8" to select orbital 8, whose wavefunction value will be shown
input e.g. "f3" to select function 3, whose gradient and Hessian will be sho
wn, input "allf" can print all available functions
input "q" to return
作者Author: sobereva 时间: 2015-11-19 23:13
注意手册每一句话 (, 下载次数 Times of downloads: 53)