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    #1 Re: Quantum Chemistry ? doubt about programing algorithm called "on grid method" ? 2023-04-26 17:57:59

    choconostle123

    sorry is basin, I corrected it, oooo now I understand, thanks for your support i will train use a smaller grid spacing

    #2 Quantum Chemistry ? doubt about programing algorithm called "on grid method" ? 2023-04-26 01:15:06

    choconostle123
    Replies: 2

    hello everyone, i am learning to programing the algorithm called "on-grid method" to generate the basin, but i have a problem

    i use the wave function of hydrogen molecule

    my algorithm  correctly assigns most of the points to the basin of the hydrogen 1 and hydrogen 2 (the bcp is at (0,0,0), and my nuclear attractors in (0,0,+-0.584)) but in the plane xy where is the bond critical point (points like (0,2,0) (2,2,0) (1.8,2,0)) these kind of points are assigned to the basis of hydrogen 1 so when i want to integrating the density, the density in the basin of hydrogen 1 has major density than basis of hydrogen 2 because if use 41 points of size  in the end of my  algorithm hydrogen1 has 36141 points in the basin and hydrogen2  34460

    so i don't know wath to do for improving my algorithm  sad

    #3 Quantum Chemistry ? A question about the linear response theory? ? 2023-03-15 20:59:06

    choconostle123
    Replies: 0

    I am studying linear response theory and i have a dub :S


    if i have <Ψ(0)|O(interaction)|Ψ(0)>  ?can i say that is the same that?  <Ψ(0)|O|Ψ(0)>


    where Ψ(0) is the wave fuction in t=0 and O is and operator, O(interaction) is the operator in the interaction picture and O is the operator in the schrodinger picture

    #4 Quantum Chemistry ? Optimization with field ? 2023-03-01 00:24:34

    choconostle123
    Replies: 1

    Hello everyone, I have a problem with optimization with Gaussian with electric field
    i want to get the wavefunction with the imput that is below but in the file .log don't converge the parameter maximum force:


    Maximum Force                0.001404     0.000450     NO
    RMS     Force                    0.000239     0.000300     YES
    Maximum Displacement     0.001001     0.001800     YES
    RMS     Displacement         0.000265     0.001200     YES

    i compute a optimization with AM1 and after that reoptimize with wb97x and finally i tried to carry on the optimization with electric field

    can somebody help me?


    Imput
    ######################################################################################
    # wb97x/6-311g(d,p) opt=z-matrix
    field=z+25 nosymm output=wfx

    Title

    0 1
    C 
    C   1 B1
    C   2 B2 1 A2
    C   3 B3 2 A3 1 D3
    C   4 B4 3 A4 2 D4
    C   1 B5 2 A5 3 D5
    H   1 B6 2 A6 3 D6
    H   2 B7 1 A7 3 D7
    H   4 B8 3 A8 2 D8
    H   5 B9 4 A9 3 D9
    N   6 B10 1 A10 2 D10
    C   11 B11 6 A11 1 D11
    H   12 B12 11 A12 6 D12
    H   12 B13 11 A13 6 D13
    H   12 B14 11 A14 6 D14
    C   11 B15 6 A15 1 D15
    H   16 B16 11 A16 6 D16
    H   16 B17 11 A17 6 D17
    H   16 B18 11 A18 6 D18
    C   3 B19 2 A19 1 D19
    C   20 B20 3 A20 2 D20
    C   20 B21 3 A21 2 D21
    C   21 B22 20 A22 3 D22
    C   21 B23 20 A23 3 D23
    N   2 B24 1 A24 3 D24
    N   2 B25 1 A25 3 D25
    N   2 B26 1 A26 3 D26
    Variables:
    B1        1.37560
    B2        1.40539
    A2      121.86975
    B3        1.40508
    A3      117.26966
    D3        1.95844
    B4        1.37577
    A4      121.48013
    D4      358.75293
    B5        1.41364
    A5      120.84104
    D5      359.06738
    B6        1.08201
    A6      118.60060
    D6      179.33656
    B7        1.08556
    A7      118.45003
    D7      180.53095
    B8        1.08248
    A8      120.72238
    D8      177.22259
    B9        1.08205
    A9      118.41558
    D9      179.11626
    B10        1.36166
    A10      121.39303
    D10      179.73340
    B11        1.45061
    A11      120.14828
    D11        1.16008
    B12        1.09642
    A12      111.72966
    D12       61.40646
    B13        1.08892
    A13      109.11361
    D13      180.79604
    B14        1.09567
    A14      111.51731
    D14      299.90691
    B15        1.45093
    A15      120.22106
    D15      178.83967
    B16        1.09547
    A16      111.44904
    D16       59.54934
    B17        1.08887
    A17      109.04696
    D17      178.60271
    B18        1.09642
    A18      111.76132
    D18      298.02621
    B19        1.45906
    A19      119.44899
    D19      181.09297
    B20        1.36427
    A20      128.48543
    D20      159.33459
    B21        1.44441
    A21      115.69955
    D21      340.11136
    B22        1.43375
    A22      121.32581
    D22      178.10742
    B23        1.43167
    A23      123.77609
    D23      356.41187
    B24        5.20007
    A24      117.64799
    D24      342.65979
    B25        5.90532
    A25      162.72252
    D25      350.93398
    B26        3.48548
    A26      157.23346
    D26      147.09305

    #5 Re: Multiwfn and wavefunction analysis ? dub TDM ? 2022-11-27 01:06:26

    choconostle123

    Now I understand, thank you very much for the support and attention smile

    #6 Re: Multiwfn and wavefunction analysis ? dub TDM ? 2022-11-26 17:58:51

    choconostle123

    Hello one doub, i have a question in the expresion of TDM between ground state and a selected excited state K in the section 3.21.9 of the manual

    imagen-2022-11-26-115005358.png

    in this expression is need multyply by 2 ?

    because for example i did a calculation with hydrogen molecule, the MO coefficients are

    imagen-2022-11-26-115119418.png

    and the coeficient determinant is 0.70711

    the elements of the TDM that result with the funtion 9 of excited state are

    imagen-2022-11-26-115330804.png

    but the only way that i can get this results is for example the first with:

    P_11=2*0.70711*0.548282599*1.21854048

    #7 Multiwfn and wavefunction analysis ? first hyperpolarizability and nonlinear absorption coefficient ? 2022-06-14 17:21:06

    choconostle123
    Replies: 0

    hello someone can i help with this question?

    there is a mathematical way where can i relate the first hyperpolarizability result from gaussian with nonlinear absorption coefficient from the z-scan?

    thanks for your attention

    #8 Re: Multiwfn and wavefunction analysis ? NTO projections on atomic functions ? 2021-03-09 04:26:54

    choconostle123

    Hi
    I did a calculation in gamess with CIS and get the wavefunction in .dat

    $CONTRL SCFTYP=RHF CITYP=CIS AIMPAC=.TRUE. $END
    $SYSTEM TIMLIM=3000 MEMORY=3000000 $END
    $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
    $CIS NSTATE=10 ISTATE=0 IROOT=0 $END

    after that i converted the file .dat to wfn so, i want to convert the natural orbitals in canonical and my question is: can i convert natural orbitals in canonical orbitals ?

    #9 Re: Multiwfn and wavefunction analysis ? SOS computation of dipole hyperpolarizabilities ? 2020-09-25 17:19:46

    choconostle123

    very grateful for the answer finally i can compare my values with the experimental values, and i want to comment a doubt in the meaning of the columns of the file beta_n because at difference with the file beta_n_comp in this file the meaning of each column appers but in the file beta_n don't appers i tried open with txt and opera (adjoint picture)
    image.png

    image.png

    #10 Re: Multiwfn and wavefunction analysis ? SOS computation of dipole hyperpolarizabilities ? 2020-09-17 23:27:45

    choconostle123

    Hi, first i want to thank for the program in the last days this program and the manual has helped me a lot, and i want to ask about, which value can i use of my output of SOS to compare with the experimental value? in the paper are reported beta(zero) in 9 esu (they extrapolated the experimental value measure at 1580 nm), i have in my output of SOS of beta(0,0) the next data (adjoint picture), but i don't know which value i have to converted to esu and copare with the experimental value
    image.png

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