Multiwfn forum

Dear all,

I loaded my .fch file to Multiwfn, chose option 21 / suboption 2 for Shubin Liu's EDA, then loaded my .out file (with ExtraLinks=L608 input). Then I saw the error message (I uploaded the screenshot file) then the Multiwfn immediately terminated.

What should I do?

Dear all,

I am trying to do TDDFT calculations to predict UV-Vis spectra of my compounds. I succeeded for an organic compound, but for an organometallic complex (palladium), the calculation ended with an error.

My input is as below:

%nprocshared=2
%mem=16GB
%chk=xxx.chk
#p   scf=(maxcycle=300)   pop=(nbo,full)   scrf=(smd, solvent=dichloroethane)
M06/gen   TD(NStates=30)   guess=read   nosym   int=ultrafine

filename

charge/spin
coordinates

P C H F B 0
6-311+G**
****
Pd 0
SDD
****

The error message is as below:
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in xxx/g09/g09/l801.exe

I normally put pseudo=read into my inputs, but here I didn't do it because I read somewhere that this is not compatible with TDDFT. The only difference from the input for the purely organic compound is that I used a mixed basis set. I tried M06/6-311+G**/SDD with no separate basis set block, but that also ended with another error.

Dear all,

I am having a problem doing charge decomposition analysis. The analysis program itself seems to be working, but there are multiple odd things.

First, my complex and the two components are all not open-shell systems, but the programs says otherwise. See below:

Loading basic information of complex... Please wait
Alpha electrons:    193     Beta electrons:    193     Multiplicity:  1
The number of atoms in complex:       109
The number of basis functions in complex:      1460
....
Input .mwfn/.fch/.molden/.gms file of fragment   1
....
Loading basic information of this fragment... Please wait
Alpha electrons:    144     Beta electrons:    144     Multiplicity:  1
The number of basis functions in this fragment:      1108
The number of atoms in this fragment:        85
....
Input .mwfn/.fch/.molden/.gms file of fragment   2
Loading basic information of this fragment... Please wait
Alpha electrons:     49     Beta electrons:     49     Multiplicity:  1
The number of basis functions in this fragment:       352
The number of atoms in this fragment:        24

Loading orbitals information for complex...
Note: The complex is an open-shell system
Flip electron spin of complex? (y/n)
y
Loading orbitals information for fragment   1...
Note: This fragment is an open-shell system
Flip electron spin of fragment   1? (y/n)
y
Loading orbitals information for fragment   2...
Note: This fragment is an open-shell system
Flip electron spin of fragment   2? (y/n)
Y

So I tried all 8 combinations of yes and no's to try analysis anyways, but the following problems were not solved by this.

1. The numbers of d, b, r are often very large and seems wrong. Below is a part of my data:
....
     178    1.000000  -25.809571  -22.818702   -2.990869  -43.363119
     179    1.000000  366.313880 -135.214450  501.528330 -202.616715
     180    1.000000  -50.070482  -10.590196  -39.480286  185.599172
     181    1.000000  272.544276  -13.180447  285.724723  -46.430657
     182    1.000000 -130.499120   -2.286675 -128.212445  -59.984506
....
      Sum:     193.000000  200.675262  294.833313  -94.158051 -270.692556

2. The fragment orbital contributions to molecular orbitals look really wrong. See below:
Alpha orbital   127 of fragment  1, Occ: 1.00000    Contribution:11725.51 %
Alpha orbital   128 of fragment  1, Occ: 1.00000    Contribution:38893.07 %
Alpha orbital   129 of fragment  1, Occ: 1.00000    Contribution:******** %
Alpha orbital   130 of fragment  1, Occ: 1.00000    Contribution: 5021.00 %
Alpha orbital   131 of fragment  1, Occ: 1.00000    Contribution:45494.56 %
Alpha orbital   132 of fragment  1, Occ: 1.00000    Contribution:62854.03 %

My Gaussian input commands look like this:

%nprocshared=8
%mem=16GB
%chk=....chk
#p
scf=(maxcycle=300)
sp
pop=(full)
iop(3/33=1)
uM06/gen
pseudo=read
nosym
int=ultrafine

[filename]

[charge/mult]

[coordinates]

P C H F 0
6-311+G**
****
Pd 0
SDD
****

Pd 0
SDD

After calculations were done, I generated .fch files by formchk and used them as the input files.

I'd be very grateful if anyone can tell what is the problem.

Thanks for your help in advance!