但最后并没有使得原子5和11的带电相同。
输入文件
7 // Population analysis and atomic charges
18 // Restrained ElectroStatic Potential (RESP) atomic charge
5 // Set equivalence constraint in fitting, current: H in CH2 and CH3
1 // Load equivalence constraint setting from external plain text file
eqvcons.txt
6 // Set charge constraint in fitting, current: No constraint
1 // Load charge constraint setting from external plain text file
chgcons.txt
1 // Start standard two-stage RESP fitting calculation
y
输出：
------------ Calculation of RESP charges ------------
-1 Load list of conformer and weights from external file
0 Return
1 Start standard two-stage RESP fitting calculation
2 Start one-stage ESP fitting calculation with constraints
3 Set method and parameters for distributing fitting points, current: MK
4 Set hyperbolic penalty parameters
5 Set equivalence constraint in fitting, current: Customized
6 Set charge constraint in fitting, current: Customized
7 Set the way of determining connectivity, current: Guess from bond length
8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No
10 Choose the atomic radii used in fitting, current: Automatic
11 Choose ESP type, current: Nuclear + Electronic
1
Atomic radii used:
Element:H vdW radius (Angstrom): 1.200
Element:C vdW radius (Angstrom): 1.500
Element:O vdW radius (Angstrom): 1.400
Element:P vdW radius (Angstrom): 1.800
Number of MK fitting points used: 23643
Calculating ESP at fitting points, please wait...
Since the input file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been properly defined, now Multiwfn directly invokes cubegen to calculate electrostatic potential
Running: /users/grte2001/src/g16/g16/cubegen 4 potential=SCF "PI_000001.fch" ESPresult.cub -5 h < cubegenpt.txt > nouseout
Calculation of ESP took up wall clock time 11s