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Dear Tian,
Thank you very much for the prompt reply.
I see.
Dear Tian,
Is it possible to calculate CHELPG charges for excited EOM-EE-CCSD states obtained with Q-Chem?
Thank you.
Dear Tian Lu,
Have you added IOp(9/40=4)?
No.
I have now recalculated with IOp(9/40=4), but it does not help:
GAUSSIAN:
Mulliken charges:
1
1 C -0.529187
2 H 0.237978
3 O 0.053232
4 H 0.237978
MULTIWFN (using 18 13 ... Multiwfn3.8 NO_0001.mwfn ...):
Population of atoms:
Atom 1(C ) Population: 6.52500478 Net charge: -0.52500478
Atom 2(H ) Population: 0.75219581 Net charge: 0.24780419
Atom 3(O ) Population: 7.97060360 Net charge: 0.02939640
Atom 4(H ) Population: 0.75219581 Net charge: 0.24780419
I have also noticed that Multiwfn can produce the charges (almost) identical to Gaussian's ones
if I do the following:
Multiwfn3.8 td.fchk
200
16
CI Rho(1)
reboot
Multiwfn3.8 new.mwfn
7
5
1
Population of atoms:
Atom 1(C ) Population: 6.52918728 Net charge: -0.52918728
Atom 2(H ) Population: 0.76202245 Net charge: 0.23797755
Atom 3(O ) Population: 7.94676785 Net charge: 0.05323215
Atom 4(H ) Population: 0.76202245 Net charge: 0.23797755
So maybe the problem is with the density matrix itself... ?
Dear Tian Lu,
Thank you for this example.
I think there is a discrepancy between Multiwfn (Version 3.8(dev), release date: 2021-Aug-17) and Gaussian Mulliken charges in case of UNRELAXED density.
I use the same example, but with "density(RhoCI)":
%nproc=6
%mem=100gb
%chk=td
#p b3lyp/6-31g(d) TD density(RhoCI)
test
0 1
C 0.00000000 0.00000000 0.52887991
H 0.00000000 0.93775230 1.12379107
O 0.00000000 0.00000000 -0.67757652
H 0.00000000 -0.93775230 1.12379107
Gaussian Mulliken charges are
Mulliken charges:
1
1 C -0.529187
2 H 0.237978
3 O 0.053232
4 H 0.237978
In the case of Multiwfn, I follow 4.18.13 of the manual:
Multiwfn3.8 td.fchk
18
13
td.log
1
reboot
Multiwfn3.8 NO_0001.mwfn
7
5
1
Population of atoms:
Atom 1(C ) Population: 6.52542524 Net charge: -0.52542524
Atom 2(H ) Population: 0.75233290 Net charge: 0.24766710
Atom 3(O ) Population: 7.96990898 Net charge: 0.03009102
Atom 4(H ) Population: 0.75233290 Net charge: 0.24766710
So the charges are not identical.
Why is this so?
Thank you in advance.
Version 3.8(dev), release date: 2021-Aug-17does work for the large .log files!
Thank you!
Dear Tian Lu,
Thank you for your nice program.
Unfortunately, Multiwfn 3.7 crashes on loading a (large) gaussian .log file.
Oppositely, Multiwfn 3.5 works fine loading the same .log file.
I want to perform the electron excitation analysis (18).
There is no problem with loading .fchk file.
There is a problem after loading the .log file, with Multiwfn 3.7.
Interestingly, this problem happens only for relatively large .log files.
In my particular case, I calculated TD-DFT excitation energies for one molecule and aggregates of two molecules, three molecules, ... , ten molecules.
Multiwfn 3.7 works fine for the .log files for up to three molecules; it crashes starting from four molecules.
Multiwfn 3.5 works fine for the .log file for four molecules.
Here is the relevant output (in the case of the calculation for four molecules):
Version 3.7, release date: 2020-Aug-14:
Please input path of Gaussian/ORCA output file or plain text file, electron excitation information will be loaded from this file e.g. C:\lovelive\sunshine\yosoro.out Hint: If pressing ENTER button directly, the file with identical name as input file but with .out or .log suffix will be loaded td.log This file is recognized as a plain text file There are 50 excited states, loading basic information... forrtl: severe (59): list-directed I/O syntax error, unit 10, file "here comes a path" Image PC Routine Line Source Multiwfn 0000000001EB474B Unknown Unknown UnknownVersion 3.5(dev), release date: 2018-Mar-18
Input the path of the Gaussian/ORCA output file or plain text file containing excitation data, e.g. C:\a.out td.log Analyzing the file... There are 50 transition modes, analyze which one? e.g. 2Thank you in advance!
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