Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages:1
My original input is for the orca job was:
! UKS BP SP PBE0 D3BJ ZORA ZORA-def2-SVP Sarc/J FinalGrid6 TightSCF RIJCOSX CPCM(Acetonitrile)
%maxcore 2000
%pal
nprocs 12
end
%tddft
maxdim 10
nroots 300
DoNTO true
end
%scf
MaxIter 500
end
%basis Newgto 58 "SARC-ZORA-TZVPP" end
Newauxgto 58 "Sarc/J" end
Newgto 16 "ZORA-def2-TZVPP" end
Newauxgto 16 "Sarc/J" end
Newgto 8 "ZORA-def2-TZVPP" end
Newauxgto 8 "Sarc/J" end
end
%output
Print[P_ReducedOrbPopMO_L] 1;
Print[P_FragPopMO_L] 1;
end
do you recommend that i rerun using a tight print or is finalgrid6 enough?
Dear Multiwfn users.
I am still relatively new to orca and am struggling to figure out how to get orca to generate common output files. Currently, I am trying to figure out how to generate excited state .wfn file to use in Multiwfn charge-transfer analysis based on electron density differences (Multiwfn section 4.18.3). The orca_2aim program takes the electron density from the .gbw file and replots as a .wfn. This makes it trivial to generate ground state .wfn file.
My issue is in finding a way to generate the excited state .gbw fill which can be converted to a .wfn from an existing TDDFT calculation? This was simple in Gaussian09 using TD(read, root=#, NonEqSolv) with the Dencity=Current and out=wfn but i can not find the equivalent operation in the orca manual. Does anyone know if this is possible in orca?
Best
Max
Pages:1