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You can run Multiwfn with -silent option, for example: Multiwfn test.fch -silent 1, then graphical window will not automatically appear. This use can be found in Section 2.2 of Multiwfn manual.
Please change "isilent" in settings.ini to 1, then graphical window will not be automatically shown.
Check end of output file to find reason.
Currently Multiwfn doesn't support directly loading configurational coefficients from output file of Q-Chem. Please check "3 Input files" in Section 3.21.A of manual on which input file can be used.
If the task is geometry optimization, l9999 error usually means the optimization was not converged. You need to carefully check the end of Gaussian output file.
In topology analysis module, after searching critical points, use option 7 to obtain various properties for specific or all critical points. See example of AIM topology analysis in Section 4.2.1 of Multiwfn manual.
Dear Mr. A.may,
Thank you very much for your attention. I am so sorry that in the very recent years, there is no clear plan to organize Multiwfn workshop beyond China region or in English... But when I have enough time, I will try my best to provide more Multiwfn related resources in English.
I also very much welcome users to communicate in this forum in English, so that I can have more opportunities to help users make better use of Multiwfn.
Best regards,
Tian
Dear Camps,
Volume of an orbital is not well-defined. If it possible to calculate volume enclosed by a certain isovalue of probability density of an orbital.
Tian
Please re-download Multiwfn and retry.
I don't understand your problem. If you want to use PBE0 in Gaussian, just write PBE1PBE as keyword, see manual. If spin multiplicity is higher than 1, Gaussian automatically uses UKS formalism.
If you want to use Multiwfn to directly calculate ELF, you need a file containing wavefunction information as input file, see Section 2.5 of Multiwfn manual.
.cub file cannot be converted to .wfn and .wfx. Siesta employs numerical basis set, it cannot produce a wavefunction file supported by Multiwfn. However, CP2K can (in .molden format).
PBE0-D3(BJ) is worth to try, which is very popular and robust in studying transition-metal complexes
OK, when I have spare time recently, I will formally add stress tensor analysis into Multiwfn by adapting your code.
Great. Please let me know which settings and commands for Multiwfn are needed to reproduce your maps. I will combine your patch into Multiwfn and perform some tests. If the code works well, this analysis will be added to formal release of Multiwfn.
Electron-hole analysis only aims at studying radiative transition, in my opinion, it is irrelevant to non-radiative recombination.
The algorithm was described in Phys. Chem. Chem. Phys., 2021, 23, 20323.
The function used to calculate ESP is "function totesp(x,y,z)" in function.f90
Dear Valeriy,
I don't find this problem on my machine
My Gaussian input file for generating .fchk file:
#p hf/aug-cc-pv5z
Title Card Required
-3 1
P 0.00000000 0.00000000 0.00000000
O -0.00000000 0.00000000 1.71000005
O -0.00000000 -1.61220351 -0.57000002
O 1.39620919 0.80610175 -0.57000002
O -1.39620919 0.80610175 -0.57000002
Calculation of RESP charge is very normal using latest version of Multiwfn 3.8(dev) on RockyLinux 9: (OMP_STACKSIZE=5000M, with 96 cores)
Atomic radii used:
Element:O vdW radius (Angstrom): 1.400
Element:P vdW radius (Angstrom): 1.800
Number of MK fitting points used: 6013
Calculating ESP at fitting points, please wait...
Note: Albeit current file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been defined, the cubegen cannot be found, therefore electrostatic potential will still be calculated using internal code of Multiwfn
Initializing LIBRETA library (fast version) for ESP evaluation ...
LIBRETA library has been successfully initialized!
NOTE: The ESP evaluation code based on LIBRETA library is being used. Please in your work cite both Multiwfn original paper (J. Comput. Chem., 33, 580-592 (2012)) and the paper describing the efficient ESP evaluation algorithm adopted by Multiwfn: Phys. Chem. Chem. Phys., 23, 20323 (2021)
Progress: [##################################################] 100.0 % \
Calculation of ESP took up wall clock time 1 s
No charge constraint is imposed in this stage
No atom equivalence constraint is imposed in this fitting stage
**** Stage 1: RESP fitting under weak hyperbolic penalty
Convergence criterion: 0.0000010000
Hyperbolic restraint strength (a): 0.000500 Tightness (b): 0.100000
Iter: 1 Maximum charge variation: 2.2499461951
Iter: 2 Maximum charge variation: 0.0623520725
Iter: 3 Maximum charge variation: 0.0000730711
Iter: 4 Maximum charge variation: 0.0000000837
Successfully converged!
**** Stage 2: RESP fitting under strong hyperbolic penalty
Stage 2 of standard RESP fitting is skipped since no atom needs to be fitted
Center Charge
1(P ) 2.3123714224
2(O ) -1.3278780518
3(O ) -1.3283076594
4(O ) -1.3278780518
5(O ) -1.3283076594
Sum of charges: -3.0000000000
RMSE: 0.005017 RRMSE: 0.010958
Also I can normally perform the calculation using Windows version of Multiwfn 3.8(dev)
Best,
Tian
According to Kasha's rule, fluorescence of most molecules (except for very few anti-Kasha molecules, see Chem. Rev. 2017, 117, 13353-13381 and Chem. Rev. 2012, 112, 4541−4568 for reviews) corresponds to emission from S1. It is very common that S1 has a very small or negligible oscillator strength; despite of this, after considering vibronic effect, and/or after long enough time, the emission from S1 is still viable. Before emission from S1, there is usually long enough time to occur sufficient interconversions from high-lying excited states to S1. So, unless you can demonstrate that your molecule doesn't satisfy Kasha's rule, S1 should always be analyzed by Multiwfn to study nature of fluorescence.
Respected Sir, I am facing an issue with the fragment numbering while performing Charge decomposition analysis. I use gauss view and Chem craft software. Whenever i try to provide the input for the fragments, the interface says that the fragment has different numbering. So please help me in this issue. Thank you.
I don't exactly understand your description. I suggest carefully checking Section 3.19.2 of Multiwfn manual, which described the correct way of preparing CDA input file. Also it is suggested to look at example input files in "examples\CDA" folder
Dear Saeed,
I suggest to calculate solvation free energy for each reactant and TS, so that you can make clear about the role of solvation energy in E_act.
Best,
Tian
One-electron density matrix in real space:
γ(r,r')=∑{i}∑{j} χ_i(r) * P_i,j * χ_j(r')
Where i and j loop over all primitive GTFs. P stands for density matrix in primitive GTF basis. χ_i stands for primitive GTF i
To evaluate the equation in your screenshot, you need P (in primitive GTF basis), as well as first and second derivatives of primitive GTFs.
The density matrix in primitive GTF basis can be constructed by "call genPprim", then the global array "Ptot_prim" will be available.
First and second derivatives of primitive GTFs can be easily evaluated, please check "subroutine orbderv". You can find this subroutine loops over all primitive GTFs, and in each loop, the GTFdx, GTFdy, GTFdz evaluated by this subroutine are the three components of first derivative of the present primitive GTF, and GTFdxx, GTFdyy, GTFdzz, GTFdxy, GTFdxz, GTFdyz are components of second derivative. You can properly extract useful piece of code from this subroutine.
Dear Kang,
Thank you for your feedback
Best,
Tian
You version is too old. Multiwfn 3.8(dev) has been updated several hundereds of times since 2020 (you may check "update history" in Multiwfn website). Please update your Multiwfn to the latest version, you will find that option.
Dear Kang,
I do not easily suggest using scf=dm/xqc, because they are not tested with sobEDA.sh and it is well-known they often converge to unstable wavefunction. You may try to use other ways to solve the unconvergence, such as scf=vshift=xxx, scf=novaracc, other basis sets or theoretical methods, and so on.
Frankly speaking, cleavage of F2 is fairly challenging for sobEDA, the main reason is that when nosymm is used, the orientation of all p orbitals of doublet F (involved in homolytic cleavage) and singlet F+ (involved in heterolytic cleavage) is fully random, however their wavefunctions are needed to construct initial wavefunction of promolecular state, which introduces randomness in physical components given by sobEDA.
The only workaround in the framework of sobEDA is adding a very slightly external perturbation in the calculation of doublet F and singlet F+, the most easiest way I think is adding a very small external field, namely adding "field=z+1" keyword in the F and F+ calculations (I've checked orbital isosurface map using Multiwfn, this treatment indeed removes arbitrariness of orientation of pz orbital for doublet F), this treatment should have negligible impact on total energy, but may make the energy component curves much smoother. I am not sure if this trick really works, but it is worth to try.
Best,
Tian
I don't know, I have no experience in using these keywords.
I never use SC,DoVacuum. The most reasonable way of calculating solvation free energy is taking the difference between the electronic energies with and without implicit solvation model.
Hello,
Your system.xyz is problematic. This file actually contains four atoms, however the first line is 2, it should be replaced with 4.
"10 Intrinsic bond strength index (IBSI)" is in main function 9
You can use subfunction 3 in main function 200 of Multiwfn to export cube file(s) for specific range of orbitals, it is extremely convenient.
Dear Mostafa,
It is suggested to use IRI analysis, see Chemistry—Methods 2021, 1, 231–239 DOI: 10.1002/cmtd.202100007
Tutorial of performing IRI analysis using Multiwfn: http://sobereva.com/multiwfn/res/IRI_tutorial.zip
Best,
Tian