How to calculate exchange coupling in copper(II) dimers

[@niconeuman]

The values of exchange in this video are not good because I didn't optimize the geometries. Please watch ua-cam.com/video/nddnonuSD1Q/v-deo.html for a follow up and better results

[@niconeuman]

Here is the input file for the second calculation, which did not fit in the description:
! UKS TPSSh def2-TZVP def2/J RIJCOSX Grid6 FinalGrid6 GridX6 SmallPrint
%pal nprocs 20 end
#(CuBpyOH)2 dimer
%scf MaxIter 1000
LShift 1.5
BrokenSym 1,1
end
%maxcore 5500
%output
Print[P_Basis]2
Print[P_MOs]1
end
%plots
dim1 120
dim2 120
dim3 120
Format Gaussian_Cube
SpinDens ("CuBpyOH_BS_a_sd.cube");
ElDens ("CuBpyOH_BS_a_ed.cube");
end
* xyz 0 3
Cu 3.580552000000 7.196237000000 3.504355000000
C 2.513369000000 4.565292000000 4.432276000000
C 4.930698000000 7.599571000000 0.870611000000
C 2.286937000000 3.198540000000 4.343782000000
C 2.681167000000 2.541493000000 3.202633000000
C 3.285675000000 3.245568000000 2.168520000000
C 3.490529000000 4.600074000000 2.328652000000
C 4.149957000000 5.463215000000 1.316451000000
C 4.543250000000 5.013267000000 0.062367000000
C 5.140710000000 5.924631000000 -0.794759000000
C 5.336228000000 7.219542000000 -0.392744000000
H 2.240194000000 5.102449000000 5.251476000000
H 1.891292000000 2.698704000000 5.127585000000
H 2.495011000000 1.602937000000 3.170607000000
H 3.558667000000 2.812477000000 1.334150000000
H 4.427490000000 4.097703000000 -0.238512000000
H 5.444826000000 5.578592000000 -1.643457000000
H 5.708242000000 7.911569000000 -1.006301000000
H 5.061480000000 8.535328000000 1.178232000000
H 1.713603000000 7.436116000000 4.975038000000
N 3.106953000000 5.256244000000 3.441145000000
N 4.333750000000 6.734584000000 1.710038000000
N 6.461678000000 7.112908000000 5.227035000000
O 2.539354000000 7.656519000000 5.050047000000
O 6.278331000000 8.257933000000 5.642535000000
O 7.553912000000 6.515730000000 5.376210000000
O 5.547568000000 6.499240000000 4.647190000000
Cu 2.841181000000 9.550979000000 4.923628000000
N 3.314780000000 11.490973000000 4.986837000000
C 3.908364000000 12.181925000000 3.995707000000
C 4.134796000000 13.548676000000 4.084200000000
C 3.740566000000 14.205724000000 5.225349000000
C 3.136058000000 13.501648000000 6.259463000000
C 2.931203000000 12.147142000000 6.099331000000
C 2.271775000000 11.284001000000 7.111532000000
C 1.878483000000 11.733949000000 8.365616000000
C 1.281023000000 10.822586000000 9.222742000000
C 1.085505000000 9.527675000000 8.820727000000
C 1.491034000000 9.147645000000 7.557372000000
H 1.360252000000 8.211889000000 7.249751000000
N 2.087982000000 10.012633000000 6.717945000000
O 3.882378000000 9.090697000000 3.377936000000
H 4.708129000000 9.311100000000 3.452945000000
O 0.874165000000 10.247976000000 3.780793000000
N -0.039946000000 9.634309000000 3.200948000000
O 0.143402000000 8.489284000000 2.785448000000
O -1.132179000000 10.231487000000 3.051773000000
H 0.713490000000 8.835647000000 9.434284000000
H 0.976906000000 11.168625000000 10.071440000000
H 1.994242000000 12.649513000000 8.666495000000
H 2.863065000000 13.934740000000 7.093833000000
H 3.926721000000 15.144279000000 5.257376000000
H 4.530441000000 14.048512000000 3.300398000000
H 4.181539000000 11.644768000000 3.176507000000
*

[@versnin915]

Just a random comment but you could use github to add some of this extra data :). Thank you for this great Demo

[@niconeuman]

@@versnin915 yes you are right! I have GitHub but I'm not super used to it. I will start uploading files there soon