Dear Monireh, can you check the possible actions from edit->mm charges... in the atom list editor?

Mrs/Miss/Mr. Dehkhodai,

You should add cube=potential to the route section.

Dear Dr. Bojidarka,

Thanks for your advice.

I done it, and added cube=potential to the my route section, but MM charges are still empty. Even atomic charges type option in GaussView software (Result/Charge distribution/Type) is inactive.

Are my keywords in command line for calculation of MM charges correct?

# UFF pop=esp IOP(1/66=1, 4/67=0, 99/20=740, 1/142=0)

Mrs/Miss/Mr. Dehkhodai,

You have requested in fact QEq charges with UFF not ONIOM, if, of course, your route section contains only the shown in your latter posting input-file.

They are obtained by (ONLY):

UFF=qeq

An example is given:

%chk=1.chk

---------

# uff=qeq

---------

1/38=1,56=1,64=2,66=1/1;

2/12=2,17=6,18=5,40=1/2;

3/5=30,11=9,16=1,25=1,30=1,41=10200000,43=2/1;

4/20=10,24=3,67=1/2;

99/5=1,9=1/99;

........................

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

C -0.43017 0.25592 0.

H 0.4782 0.8981 0.

H -1.33854 0.8981 0.

H -0.43017 -0.38625 0.90837

H -0.43017 -0.38625 -0.90837

Iteration 1 DidFix=F DQMax= 7.26D-01 Tol= 1.00D-06

QEq charges: -0.725887T 0.181472T 0.181472T 0.181472T 0.181472T

Iteration 2 DidFix=F DQMax= 1.36D-01 Tol= 1.00D-06

QEq charges: -0.589735T 0.147434T 0.147434T 0.147434T 0.147434T

Iteration 3 DidFix=F DQMax= 2.46D-02 Tol= 1.00D-06

QEq charges: -0.614303T 0.153576T 0.153576T 0.153576T 0.153576T

Iteration 4 DidFix=F DQMax= 4.49D-03 Tol= 1.00D-06

QEq charges: -0.609814T 0.152454T 0.152453T 0.152453T 0.152453T

Iteration 5 DidFix=F 4pt extr DQMax= 1.02D-05 Tol= 1.00D-06

QEq charges: -0.610505T 0.152626T 0.152626T 0.152626T 0.152626T

Iteration 6 DidFix=F DQMax= 1.85D-06 Tol= 1.00D-06

QEq charges: -0.610506T 0.152627T 0.152627T 0.152627T 0.152627T

Iteration 7 DidFix=F DQMax= 3.38D-07 Tol= 1.00D-06

QEq charges: -0.610506T 0.152627T 0.152627T 0.152626T 0.152626T

Include all MM classes

Hello

To solve missing MM charges:

Edit  atom listwe see ? in MM chargesclick on whole column to select itclear selection (by Edit  assign MM charges all atom action:clear)

Edit  assign MM charges (all atom action: assign MM charges).

cube=potential to the route section and in Gaussian, manually you can also edit the MM charges