Posts by rikaaardoss

rikaaardoss · Multiwfn and wavefunction analysis

I apologize for the lack of clarity, I mean specifically when calculating the grid for the orbital weighted dual descriptor and their respective condensed values, when I put a very small delta the values obtained are directly 0, for this reason I can not visualize the cubes in programs like chemcraft nor draw any conclusion with the condensed values.

Many thanks.

R.

rikaaardoss · Multiwfn and wavefunction analysis

Greetings

When calculating the “Orbital Weighted” reactivity indices using Multiwfn depending on the system being studied and the delta value, it can deliver condensed (and grid) values of 0.0. I understand that this is related to the definition of the indicators, since the values are always very close to zero but there would be a way to “force” the program to calculate with a higher amount of decimals? maybe a modification in the settings.ini file? I know this could lead to a higher computational cost but I am willing to take the risk.

Thank you very much in advance.

R.

rikaaardoss · Quantum Chemistry

Thanks for the clarification, I just have one last question: The values "0.6077" and "0.2087" what exactly do they refer to? What I thought was that 0.2087 was the spin contamination obtained after the annihilation process ( being the ideal value 0 for a singlet system, i.e. it is 20.87% contaminated).

R.

rikaaardoss · Quantum Chemistry

Thanks for the answer, but it is not very clear to me. Why does a biradical singlet have a value of S = 1? Regarding the example I mentioned previously, the results show a high spin contamination?

R.

rikaaardoss · Quantum Chemistry

I have a small question regarding the assignment of spin contamination in a biradical (singlet) system. My output shows the following:

<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.9770 S= 0.6077
<L.S>= 0.00000000000
Annihilation of the first spin contaminant:
S**2 before annihilation 0.9770, after 0.2087

As far as I understand, in this case, the spin contaminant taken is 0.2087 and the value 0.9770 represents the multiplicity of my compound, my question is S=0.6077 exactly what does it mean?

Thank you in advance

R.

rikaaardoss · Multiwfn and wavefunction analysis

Hello to the developers, will it be possible to implement this function https://pubs.acs.org/doi/10.1021/acs.jpca.6b10142 which is analogous to the average local electron affinity (and complementary to the average local ionization energy) but without the apparent problems of using AvLocElectAff?

Thank you in advance for the answer.

Best wishes

R.

rikaaardoss · Multiwfn and wavefunction analysis

Oh, thank you very much, now I understand, I didn't realize that the fch files don't save the occupations.

R.

rikaaardoss · Multiwfn and wavefunction analysis

Hello, I think I found a little problem in the section of generating (or changing) the file format. When I have a molden file of a system whose orbitals are fractionally occupied (like in a casscf calculation or when using xtb) when I convert it to fch format (it is for ESP calculation, I want to do it using cubegen since the system is too large), the occupations are directly placed as 2.0 and 0.0 and there are no more such fractional occupations. Is it possible that by generating the .fch file the occupation can be maintained?

thanks for the help!

R.

rikaaardoss · Multiwfn and wavefunction analysis

Hello!, sorry to intrude, but no specific software is required to perform ASM calculations. It is only necessary to calculate the distortion energy (or also called preparation energy) and the interaction energy.

The former is calculated from the difference of the formed complex (independent of whether it is a local minimum or a transition state) and the free (i.e. optimized) fragments. Then, the interaction energy can be calculated through the difference of the energy of the complex and the fragments in the geometries they have in the complex (this is done through an SP calculation).

The ASM is also called the distortion/interaction model and was proposed by K. Houk, the studies of Houk's group emphasize mostly on the distortion energy, while bickelhaupt and the proponents of the ASM give more importance to the interaction energy and the energy decomposition analysis. But strictly speaking, that is already more EDA than ASM (or D-I model). Personally, what I have done with multiwfn by way of exploration is to perform a simple-EDA, however sometimes this analysis is somewhat incomplete or cumbersome to calculate (due to the need to calculate dispersion energies).

One suggestion for Multiwfn developers would be to be able to calculate the distortion and interaction energies through the IRC, I believe this would be relatively simple to implement, my programming skills are quite limited, however, I would like to be able to participate in the implementation through the application in a number of systems of interest.

Best regards and many thanks to developers

R.

rikaaardoss · Multiwfn and wavefunction analysis

Thank you for your replay, maybe is more convenient the use of the approximation of the Fock matrix implemented in multiwfn?

r.

rikaaardoss · Multiwfn and wavefunction analysis

Dear Tian Lu, its properly use the first iteration of the CCSD(T) calculation in order to perform at simple-EDA at the CCSD(T) level?

thanks for your help!

r.

rikaaardoss · Multiwfn and wavefunction analysis

So, from what I understand, there is no way to obtain the wave function of the system in the excited state T1, but I could only study it in T0.

rikaaardoss · Multiwfn and wavefunction analysis

Hi all, I am interested in analyzing chemical bonding in excited states using Multiwfn. For this I have done casscf calculations in ORCA, the system I am studying is triplet in its ground state (T0), however I am not getting the wave function of the first triplet excited state (T1), is there any way to obtain this function?, here is the input I am using:

! def2-TZVP def2/J
! moread
%moinp "c2o_t.gbw"
%MaxCore 20000
%scf
TolG 1.0e-04
TolE 1.0e-06
maxiter 500
end
%casscf
nel 14
norb 10
mult 3
nroots 3
weights[1] = 1.0,0.0,0.0
end

%pal nprocs 10
end
*xyz 0 3
C 0.000000000 0.000000000 0.000000000
C 0.000000000 -1.369900105 0.000000000
O 0.000000000 1.162700089 0.000000000

I figured I should change the weight of the state, so I would have this: " weights[1] = 0.0,1.0,0.0 "

However, when I get the molden file and check the occupancies of the natural orbitals both files are very similar.

Thanks advance for any help provided.

R.

rikaaardoss · Multiwfn and wavefunction analysis

thanks for your help!

rikaaardoss · Multiwfn and wavefunction analysis

Dear Tian Lu, thank you for your prompt reply and thank you very much for clarifying the M06-2X functional. I am not looking to separate the dispersion term, on the contrary, if a functional is able to describe by itself (i.e. without using Grimme's corrections) the dispersion effects, is it possible to assume that the term E_disp is inside E_steric, as in equation 2 of my first post?, i.e. it would be correct to assume that equation? (for functionals that can describe reasonably well the dispersion effects).

Best regards

R.

rikaaardoss · Multiwfn and wavefunction analysis

Dear Forum, I trying to make an Energy Decomposition Analysis (EDA) at the M06-2X/Def2TZVP level and I have the following question regarding dispersion component (E_disp)

we have:

(1) E_int = E_elect + E_Pauli + E_orb + E_disp

and because m06-2x contains dispersion corrections

(2) E_steric = E_elect + E_Pauli + E_disp

so

(3) E_int = E_steric + E_orb

Is Eq. (2) correct? Can I add the dispersion term in the steric component when using a functional that has dispersion corrections?

Thanks in advance for the help

R.

rikaaardoss · Quantum Chemistry

Dear Tian Lu, I did the calculations with the suggested commands, however the "state tracking" problem persists, I have tried to reduce the maxstep to 1, change the functional to b3lyp and camb3lyp, also the option verytight and also I could not solve the problem. I found very interesting the article that uses NTOs to solve the problem (SDNTO), however I don't have the knowledge to implement something like this (I'm still waiting for the response from the authors of the SDNTO code to have access).

I wanted to update the situation regarding my problem and I want to thank you for your kind help. Apparently if traditional Gaussian algorithms are used, the study of triplet states from T2 onwards for transition metal complexes becomes complicated.

Best regards

R.

rikaaardoss · Quantum Chemistry

I have been trying to optimize triplet states of transition metal complexes beyond T1 (more precisely T2 and T3) using TDDFT and Gaussian16. The level of theory used has been the B3LYP functional and the 6-31g* and LanL2DZ pseudopotential bases for the metal however I have had the problem of the "crossover" of triplet states (or state tracking). Basically the T2 converges to T1, the same thing happened with T3, at some point the T3 state also converged to a T2 state. I read Professor Tian Lu's post: "Talking about the influence of potential energy surface crossing on the optimization of excited state" (sorry, I don't speak Chinese so I used a translator, I hope the title is correct) http://sobereva.com/468, however I have not been able to correct this error. My last attempt was to add difuse functions to the calculation but apparently I will have the same problem (the calculations are still running).

From what I understand, this type of problem occurs when the states are relatively close to each other, since this problem is not observed when I optimize the singlet states (which are quite far apart). I want to emphasize that I am trying to evaluate the possibility that the compound I am studying does not satisfy Kasha's rule (I have experimental data from an experimental collaborator).

I would appreciate any help or advice to avoid and/or solve this problem.

Best regards.

R.

rikaaardoss · Multiwfn and wavefunction analysis

Dear Tian Lu, thank you very much for your kind reply, I understand that to study the T1 status it is better to use UKS, however I wonder what would happen if I had a system that did not comply with the Kasha rule? (Anti-kasha compounds). For example, azulene is a system that does not comply with this rule although it is related to fluorescence (singlet excited states). I am interested in studying phosphorescent systems that do not comply with the Kasha rule, it would be recommended to study these systems using TDDFT? Especially because many compounds can be too "big" to be studied with multiconfiguration tools. I have reviewed literature, however in the computational details of certain articles is sometimes not very clear how they made the optimizations using TDDFT in triplet state, it seems that there are many "tricks".

Thanks again for your answer

R.

rikaaardoss · Multiwfn and wavefunction analysis

Dear Professor Tian Lu, the question I will ask is mostly technical. If when optimizing to the T1 state, the geometry changes with respect to S0 (Assuming that S0 is the fundamental state), the difference of energies obtained through the TDDFT calculation S0 - T1 (Using the geometry in the T1 state), would be different than the one obtained with the delta scf method since it would be approximately :

(1) Eem1 = ET1 - ES0 ---> delta scf method
(2) Eem2 = ET1 - ES0' --> TDDFT ( I added ' since the S0 using the T1 geometry would not be equal to the optimized S0)

So, which one would be the most appropriate? It seems to me that (1), as long as the S0 and T1 geometries were notably different

Thank you in advance for your response and feedback on this issue.

R.

rikaaardoss · Multiwfn and wavefunction analysis

Hello, I would like to take up again this post, since I made this same example, and the results I obtained were the expected ones, however, when trying to get the ESP from nuclear charges from a larger system, the results have unexpectedly high values between 50-80, initially I thought they were different units from a.u. but I feel there could be a relationship with the coordinates.

I appreciate the help in advance.

R.

N 79.179000 47.774000 -2.851000 7.000007
C 79.916000 46.524000 -2.868000 5.999965
C 78.948000 45.478000 -2.370000 6.000029
O 78.094000 45.778000 -1.550000 7.999992
C 81.122000 46.564000 -1.929000 5.999983
C 82.311000 47.397000 -2.380000 6.000051
C 83.191000 47.739000 -1.156000 5.999929
C 84.562000 48.310000 -1.531000 6.000038
N 85.307000 48.804000 -0.324000 7.000009
H 79.845000 48.521000 -2.986000 1.000000
H 78.647000 47.989000 -2.020000 1.000002
H 80.236000 46.289000 -3.883000 1.000008
H 80.799000 46.903000 -0.945000 1.000009
H 81.453000 45.545000 -1.727000 1.000004
H 82.898000 46.830000 -3.102000 0.999992
H 81.955000 48.319000 -2.840000 0.999993
H 82.665000 48.450000 -0.519000 1.000015
H 83.326000 46.846000 -0.546000 1.000013
H 85.151000 47.541000 -2.031000 0.999992
H 84.433000 49.130000 -2.238000 0.999991
H 85.447000 48.040000 0.322000 0.999998
H 86.203000 49.172000 -0.608000 0.999994
H 84.772000 49.532000 0.127000 0.999997
N 79.087000 44.249000 -2.860000 6.999986
C 78.204000 43.164000 -2.468000 6.000005
C 78.052000 43.109000 -0.951000 6.000007
O 79.049000 43.099000 -0.219000 7.999997
C 78.745000 41.820000 -3.003000 5.999999
O 78.066000 40.716000 -2.406000 7.999999
H 79.822000 44.050000 -3.524000 1.000004
H 77.222000 43.341000 -2.908000 0.999998
H 78.617000 41.782000 -4.085000 1.000000
H 79.812000 41.748000 -2.791000 1.000000
H 78.421000 39.895000 -2.755000 1.000001
N 76.804000 43.098000 -0.485000 6.999994
C 76.497000 43.025000 0.944000 6.000004
C 76.519000 44.328000 1.735000 5.999986
O 75.940000 44.375000 2.817000 8.000003
H 76.025000 43.141000 -1.126000 1.000001
H 75.529000 42.541000 1.078000 1.000000
H 77.167000 42.307000 1.418000 1.000000
N 77.176000 45.373000 1.213000 7.000033
C 77.310000 46.673000 1.896000 5.999958
C 76.354000 47.764000 1.368000 6.000005
O 76.526000 48.962000 1.669000 7.999997
C 78.746000 47.182000 1.758000 6.000102
C 79.817000 46.219000 2.254000 5.999915
C 81.217000 46.745000 2.065000 6.000032
N 82.173000 46.174000 2.586000 6.999988
O 81.354000 47.842000 1.326000 7.999993
H 77.612000 45.293000 0.305000 0.999988
H 77.103000 46.523000 2.956000 1.000004
H 78.941000 47.433000 0.715000 0.999975
H 78.844000 48.132000 2.283000 0.999979
H 79.650000 46.005000 3.310000 1.000016
H 79.715000 45.266000 1.735000 1.000016
H 82.023000 45.346000 3.145000 1.000005
H 83.108000 46.532000 2.455000 1.000001
N 75.367000 47.355000 0.572000 7.000007
C 74.263000 48.209000 0.176000 5.999987
C 74.605000 49.119000 -0.973000 6.000009
O 75.750000 49.158000 -1.405000 7.999996
H 75.365000 46.410000 0.215000 0.999999
H 73.406000 47.591000 -0.094000 1.000003
H 73.944000 48.808000 1.029000 1.000002
N 73.593000 49.861000 -1.442000 6.999995
C 73.722000 50.807000 -2.536000 6.000003
C 73.665000 52.226000 -1.993000 5.999999
O 72.820000 52.541000 -1.155000 8.000000
C 72.588000 50.606000 -3.553000 5.999996
C 72.630000 49.299000 -4.318000 6.000001
C 72.166000 48.135000 -3.752000 6.000002
C 73.109000 49.245000 -5.616000 5.999999
C 72.187000 46.943000 -4.439000 5.999999
C 73.100000 48.037000 -6.335000 6.000000
C 72.647000 46.905000 -5.738000 6.000000
O 72.646000 45.710000 -6.417000 8.000000
H 74.378000 52.970000 -2.348000 1.000000
H 72.674000 49.780000 -1.031000 1.000002
H 74.680000 50.652000 -3.032000 1.000000
H 71.628000 50.695000 -3.045000 1.000001
H 72.585000 51.437000 -4.259000 1.000001
H 71.774000 48.143000 -2.746000 0.999999
H 73.495000 50.137000 -6.087000 1.000001
H 71.843000 46.038000 -3.961000 1.000000
H 73.452000 48.013000 -7.356000 1.000000
H 72.340000 45.011000 -5.835000 1.000000
N 73.798000 55.833000 1.754000 6.999998
C 73.066000 54.596000 1.565000 6.000007
C 71.583000 54.875000 1.268000 5.999999
O 70.935000 55.612000 1.985000 8.000000
C 73.188000 53.761000 2.826000 5.999989
C 72.950000 52.279000 2.726000 6.000005
C 74.258000 51.591000 2.288000 5.999990
C 72.487000 51.763000 4.102000 6.000004
H 74.521000 55.874000 1.050000 1.000000
H 71.108000 54.407000 0.406000 1.000000
H 74.237000 55.961000 2.655000 1.000001
H 73.501000 54.047000 0.730000 0.999998
H 74.165000 53.936000 3.276000 1.000003
H 72.535000 54.176000 3.593000 1.000002
H 72.173000 52.086000 1.986000 1.000000
H 74.096000 50.516000 2.213000 1.000003
H 74.567000 51.980000 1.318000 1.000003
H 75.038000 51.790000 3.023000 1.000003
H 72.310000 50.689000 4.047000 0.999998
H 73.258000 51.966000 4.845000 0.999999
H 71.565000 52.269000 4.389000 0.999999
N 77.169000 50.090000 12.961000 7.000000
C 76.381000 50.767000 11.947000 6.000000
C 77.219000 50.958000 10.692000 6.000000
O 76.974000 50.317000 9.675000 8.000000
C 75.885000 52.110000 12.498000 5.999995
C 75.094000 52.899000 11.511000 6.000003
C 73.884000 52.408000 11.033000 5.999999
C 75.562000 54.108000 11.035000 5.999999
C 73.164000 53.107000 10.109000 6.000001
C 74.827000 54.829000 10.127000 6.000000
C 73.622000 54.327000 9.658000 6.000000
H 78.044000 51.670000 10.696000 1.000000
H 76.538000 49.801000 13.695000 1.000000
H 77.916000 50.616000 13.391000 1.000000
H 75.518000 50.148000 11.702000 1.000000
H 75.281000 51.935000 13.388000 1.000001
H 76.738000 52.701000 12.833000 1.000001
H 73.504000 51.463000 11.393000 1.000000
H 76.512000 54.492000 11.377000 1.000000
H 72.236000 52.705000 9.731000 1.000000
H 75.187000 55.786000 9.779000 1.000000
H 73.043000 54.890000 8.941000 1.000000
N 80.299000 50.462000 8.209000 6.999998
C 81.008000 49.239000 7.870000 6.000003
C 82.472000 49.581000 7.595000 6.000001
O 82.791000 50.537000 6.859000 8.000000
C 80.359000 48.500000 6.651000 5.999982
C 78.918000 48.067000 6.961000 6.000015
C 81.191000 47.247000 6.264000 6.000008
C 78.143000 47.530000 5.699000 5.999990
H 83.255000 48.976000 8.052000 1.000000
H 79.425000 50.190000 8.635000 1.000001
H 80.079000 51.119000 7.474000 1.000001
H 80.970000 48.573000 8.732000 1.000000
H 80.342000 49.182000 5.801000 1.000005
H 78.929000 47.298000 7.733000 0.999998
H 78.372000 48.907000 7.390000 0.999996
H 80.724000 46.748000 5.415000 0.999998
H 82.202000 47.551000 5.994000 0.999999
H 81.232000 46.562000 7.111000 0.999999
H 77.132000 47.242000 5.988000 1.000002
H 78.094000 48.312000 4.942000 1.000003
H 78.665000 46.664000 5.293000 1.000000
N 80.497000 54.420000 2.131000 7.000001
C 79.375000 55.303000 2.442000 5.999999
C 79.486000 55.835000 3.875000 6.000000
O 80.118000 55.206000 4.733000 8.000000
C 78.012000 54.621000 2.158000 6.000001
C 77.762000 53.320000 2.871000 6.000000
C 77.975000 52.092000 2.380000 6.000000
C 77.248000 53.135000 4.207000 6.000000
C 77.198000 51.753000 4.450000 5.999998
C 76.854000 54.006000 5.226000 6.000000
N 77.646000 51.131000 3.323000 7.000000
C 76.748000 51.219000 5.653000 6.000001
C 76.419000 53.485000 6.406000 6.000000
C 76.357000 52.098000 6.617000 6.000000
H 79.004000 56.776000 4.141000 1.000000
H 80.420000 54.181000 1.153000 1.000000
H 80.605000 53.553000 2.638000 1.000000
H 79.449000 56.162000 1.775000 1.000000
H 77.206000 55.318000 2.389000 1.000000
H 77.903000 54.469000 1.084000 1.000000
H 78.353000 51.970000 1.376000 1.000000
H 77.759000 50.151000 3.106000 1.000001
H 76.897000 55.074000 5.070000 1.000000
H 76.720000 50.148000 5.792000 1.000000
H 76.112000 54.142000 7.206000 1.000000
H 75.991000 51.732000 7.565000 1.000000
N 74.477000 45.115000 -10.305000 7.000001
C 75.684000 44.876000 -9.499000 5.999995
C 76.327000 43.509000 -9.596000 6.000003
O 75.926000 42.578000 -8.895000 7.999999
H 77.151000 43.347000 -10.291000 0.999999
H 73.916000 44.276000 -10.262000 1.000000
H 74.595000 45.348000 -11.281000 1.000000
H 76.427000 45.638000 -9.733000 1.000002
H 75.466000 45.096000 -8.454000 1.000003
N 79.074000 46.968000 -7.073000 7.000001
C 77.734000 46.897000 -7.652000 5.999999
C 77.346000 48.265000 -8.170000 6.000000
O 78.008000 49.256000 -7.875000 8.000000
C 76.651000 46.394000 -6.643000 5.999998
C 76.924000 44.949000 -6.227000 5.999985
C 76.532000 47.294000 -5.422000 6.000020
H 76.471000 48.371000 -8.811000 1.000000
H 79.368000 46.025000 -6.861000 0.999999
H 79.173000 47.517000 -6.231000 1.000000
H 77.762000 46.207000 -8.496000 1.000000
H 75.690000 46.411000 -7.158000 0.999999
H 76.157000 44.621000 -5.525000 1.000004
H 76.907000 44.307000 -7.108000 1.000004
H 77.903000 44.886000 -5.751000 1.000004
H 75.767000 46.900000 -4.753000 0.999995
H 77.488000 47.327000 -4.900000 0.999993
H 76.256000 48.300000 -5.737000 0.999995
N 65.404000 48.284000 0.300000 6.999999
C 66.679000 48.307000 -0.423000 6.000001
C 67.902000 48.215000 0.518000 5.999999
O 69.036000 48.066000 0.061000 8.000000
C 66.782000 49.579000 -1.259000 5.999998
O 66.638000 50.718000 -0.421000 8.000000
H 64.807000 47.619000 -0.170000 1.000000
H 64.880000 49.143000 0.389000 1.000000
H 66.703000 47.452000 -1.099000 1.000000
H 67.753000 49.612000 -1.752000 1.000001
H 65.996000 49.582000 -2.014000 1.000001
H 67.500000 51.107000 -0.258000 1.000000
N 67.679000 48.355000 1.814000 7.000002
C 68.759000 48.277000 2.803000 5.999996
C 68.952000 46.894000 3.425000 6.000003
O 69.687000 46.758000 4.402000 8.000000
H 66.741000 48.521000 2.150000 1.000000
H 69.693000 48.600000 2.343000 1.000001
H 68.578000 49.006000 3.593000 1.000001
N 68.276000 45.886000 2.869000 6.999998
C 68.385000 44.491000 3.295000 6.000001
C 68.836000 43.723000 2.086000 6.000000
O 68.335000 43.944000 0.997000 8.000000
C 67.030000 43.925000 3.744000 6.000000
C 67.089000 42.402000 3.957000 6.000001
O 66.610000 44.568000 4.947000 8.000000
H 67.641000 46.065000 2.104000 1.000001
H 69.118000 44.397000 4.097000 1.000000
H 66.295000 44.135000 2.967000 1.000000
H 66.056000 45.322000 4.731000 1.000000
H 66.111000 42.041000 4.274000 1.000000
H 67.371000 41.915000 3.024000 1.000000
H 67.828000 42.170000 4.724000 1.000000
N 69.779000 42.812000 2.271000 6.999999
C 70.318000 42.026000 1.155000 6.000003
C 69.414000 40.877000 0.738000 5.999999
O 69.252000 40.592000 -0.448000 8.000000
C 71.672000 41.440000 1.536000 6.000000
C 72.227000 40.578000 0.433000 6.000000
O 72.572000 42.517000 1.798000 8.000000
H 68.900000 40.295000 1.503000 1.000000
H 70.145000 42.644000 3.198000 1.000000
H 70.455000 42.687000 0.299000 0.999999
H 71.561000 40.839000 2.438000 1.000000
H 73.432000 42.165000 2.040000 1.000000
H 73.193000 40.176000 0.737000 1.000000
H 71.539000 39.757000 0.232000 1.000000
H 72.351000 41.177000 -0.469000 1.000000
N 70.266000 32.621000 -8.863000 6.999999
C 71.274000 33.691000 -8.895000 6.000002
C 70.892000 34.914000 -8.023000 5.999999
O 71.767000 35.714000 -7.655000 8.000000
C 71.671000 34.146000 -10.326000 5.999998
C 70.720000 33.876000 -11.459000 6.000000
C 70.629000 32.402000 -11.788000 6.000000
N 71.281000 31.972000 -12.877000 7.000000
O 69.974000 31.654000 -11.066000 8.000000
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Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis » regarding conceptual dft analysis and "orbital weighted" indicators » 2024-11-20 23:08:27

#2 Multiwfn and wavefunction analysis » regarding conceptual dft analysis and "orbital weighted" indicators » 2024-11-20 13:11:08

#3 Re: Quantum Chemistry » Question about spin contamination in Gaussian16 » 2023-07-30 13:50:15

#4 Re: Quantum Chemistry » Question about spin contamination in Gaussian16 » 2023-07-29 19:36:16

#5 Quantum Chemistry » Question about spin contamination in Gaussian16 » 2023-07-28 20:27:22

#6 Multiwfn and wavefunction analysis » Local Electron Attachment Energy » 2023-05-17 18:13:14

#7 Re: Multiwfn and wavefunction analysis » possible bug changing formats » 2022-09-19 05:12:25

#8 Multiwfn and wavefunction analysis » possible bug changing formats » 2022-09-18 19:32:00

#9 Re: Multiwfn and wavefunction analysis » Activation Strain Model » 2022-09-11 06:31:17

#10 Re: Multiwfn and wavefunction analysis » regarding Energy Decomposition Analysis » 2022-07-02 02:53:11

#11 Re: Multiwfn and wavefunction analysis » regarding Energy Decomposition Analysis » 2022-07-01 18:58:34

#12 Re: Multiwfn and wavefunction analysis » chemical bond in excited states using Multiwfn and Orca » 2022-03-26 08:58:24

#13 Multiwfn and wavefunction analysis » chemical bond in excited states using Multiwfn and Orca » 2022-03-26 08:39:55

#14 Re: Multiwfn and wavefunction analysis » regarding Energy Decomposition Analysis » 2022-01-14 12:33:21

#15 Re: Multiwfn and wavefunction analysis » regarding Energy Decomposition Analysis » 2022-01-14 01:27:22

#16 Multiwfn and wavefunction analysis » regarding Energy Decomposition Analysis » 2022-01-13 17:23:02

#17 Re: Quantum Chemistry » Triplet state optimizations beyond T1 using TD-DFT » 2021-01-23 02:44:21

#18 Quantum Chemistry » Triplet state optimizations beyond T1 using TD-DFT » 2021-01-21 16:29:11

#19 Re: Multiwfn and wavefunction analysis » Plotting fluorescence spectrum by Multiwfn » 2021-01-15 01:27:31

#20 Re: Multiwfn and wavefunction analysis » Plotting fluorescence spectrum by Multiwfn » 2021-01-13 16:51:24

#21 Re: Multiwfn and wavefunction analysis » Generate electrostatic potential grid cube based on atomic charges » 2020-08-05 19:49:41

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