Multiwfn forum

Dear Prof Tian,
I have performed vertical excitation using ORCA (default setting) with RSH/def2-TZVP.
The output is this, (only printing interesting texts)
STATE  1:  E=   0.085477 au      2.326 eV    18760.0 cm**-1 <S**2> =   0.000000
   139a -> 141a  :     0.380347 (c= -0.61672301)
   139a -> 142a  :     0.021636 (c= -0.14709245)
   139a -> 144a  :     0.029537 (c=  0.17186373)
   140a -> 141a  :     0.493712 (c= -0.70264618)
   140a -> 142a  :     0.021983 (c= -0.14826775)
   140a -> 144a  :     0.030323 (c=  0.17413609)

STATE  2:  E=   0.085954 au      2.339 eV    18864.8 cm**-1 <S**2> =   0.000000
   139a -> 141a  :     0.493490 (c=  0.70248856)
   139a -> 142a  :     0.022278 (c= -0.14925782)
   139a -> 144a  :     0.027986 (c=  0.16728926)
   140a -> 141a  :     0.380403 (c= -0.61676836)
   140a -> 142a  :     0.021947 (c=  0.14814422)
   140a -> 144a  :     0.027699 (c= -0.16642982)

STATE  3:  E=   0.132745 au      3.612 eV    29134.1 cm**-1 <S**2> =   0.000000
   139a -> 142a  :     0.123433 (c=  0.35133024)
   139a -> 143a  :     0.221706 (c= -0.47085677)
   139a -> 144a  :     0.117215 (c=  0.34236621)
   139a -> 146a  :     0.039887 (c= -0.19971670)
   140a -> 142a  :     0.072587 (c= -0.26941893)
   140a -> 143a  :     0.269701 (c=  0.51932752)
   140a -> 144a  :     0.061824 (c= -0.24864433)
   140a -> 146a  :     0.039400 (c=  0.19849355)

STATE  4:  E=   0.133335 au      3.628 eV    29263.6 cm**-1 <S**2> =   0.000000
   137a -> 145a  :     0.011128 (c=  0.10548751)
   139a -> 142a  :     0.086160 (c=  0.29353050)
   139a -> 143a  :     0.212033 (c=  0.46047060)
   139a -> 144a  :     0.140644 (c=  0.37502547)
   140a -> 142a  :     0.142376 (c=  0.37732800)
   140a -> 143a  :     0.156057 (c=  0.39504032)
   140a -> 144a  :     0.211858 (c=  0.46028051)

When I try to calculate the transition probabilities, it doesn't give back 100%. The system is a closed shell. Any suggestion? or can it be done in Multiwfn? I tried to plot the Uv-vis spectra and see the transitions by this.
Multiwfn sp.out > 11 > 3 > 15 > 0 > 533.04910
What I get,
Sum of absolute values of all transitions:            41.19493
The individual terms are ranked by magnitude of contribution:
   #Transition     Contribution      %
         2            36.69845     89.085
         1             4.34905     10.557
         3             0.12731      0.309
         7             0.01532      0.037
         4             0.00242      0.006
         8             0.00215      0.005
         6             0.00015      0.000
         5             0.00007      0.000
         9             0.00000      0.000
        10             0.00000      0.000

How does it calculate the transition percentage?

Hi there,
I was wondering if there is a way to export MO cube files using Multiwfn.
We can visualize the HOMO, LUMO etc, but can we export the cube files?

Hi Prof Tian,
For testing purposes, I have calculated a single-point (Hartree Fock) calculation on H2 molecule with ORCA and PSI4, followed by reading the .gbw and .fchk file by Multiwfn and exporting electron density to a .txt file with the high grid.
The steps I have taken are as follows.
Multwfn H2.gbw(or H2.fchk) > 5 > 1 > 3 >3

To integrate the electron density, I wrote a small python code which shows the total value of density as 0.28, which should be 2 (for H2). There can be some problems with my program, but when I cross-checked the data, I observed that the 4th column (density value) has only one maxima. Maxima value I obtained is 0.429159635 (from my program) and by using grep "4.291596" output.txt I got only one value "4.29159635E-001".

For H2 molecule, there should be two equal maximum values of density, right?

What could get wrong, any idea?

Hi Prof Tian,
I want to partition the total molecular density into small fragment densities based on Hirshfeld method. After that, I need those densities to be outputted as four column .txt file.
Can it be done in Multiwfn?

Thanks and Regards,
Prasanta

Hi there, I tried to plot the ESP contour diagram of a molecule. It is not fitted inside the default print area. Let me show by this image.

Are there an method by which I can fit the image inside the rectangle? Or can I increase the size of the rectangle?

Hello Dr Tian Lu
I am posting few issues relating to the generation of Vsmax.
I have optimized few molecules with RI-MP2/aug-cc-pvtz in ORCA 4.2.1 and generated .wfn and .wfx files. I loaded those files with Multiwfn and went to option 12 to 12 (Quantitative analysis of Molecular surface) and start analysis. I have Gaussian configured with Multiwfn but the Multiwfn generates the surface in its own engine. The results obtained are ridiculous. The reported Vs,max of the same region of the same molecule (F2) is 14, whereas Multiwfn shows it 53 kcal/mol.
So, where the problem is?
a. The ORCA wfn files can not be used?
b. Only the gaussian fchk files to be used?
c. The cubegen can work with only fchk files but not of wfn/wfx files?
d. What is the cause of this error in Vsmax value.

Thanking You.