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#1 Re: Multiwfn and wavefunction analysis » Simulating UV-Vis spectra using ORCA and Multiwfn » 2019-09-12 13:21:46
Dear Tian,
Thank you very much for pointing out the problem, it works now. I appreciate your help and support a lot!
Best,
ozser
#2 Re: Multiwfn and wavefunction analysis » Simulating UV-Vis spectra using ORCA and Multiwfn » 2019-09-12 05:33:39
Dear Tian,
File is large to be emailed, so I uploaded it on my google drive. Please check your email for link.
Thank you,
ozser
#3 Re: Multiwfn and wavefunction analysis » Simulating UV-Vis spectra using ORCA and Multiwfn » 2019-09-11 10:52:42
Dear Tian,
Thanks for the reply. I am using latest version 3.7. .out file is quite large but i will try to email. Input is like:
! TightSCF B3LYP RIJCOSX D3BJ cpcm(ch2cl2)
! PrintBasis Def2-TZVP Def2/J
! Grid7 NoFinalGrid
! GridX7
%maxcore 3000
%output
Print[ P_Basis ] 2
Print[ P_MOs ] 1
end
%pal
nprocs 4
end
! Normalprint
%tddft
nroots 30 # the number of excited states to be calculated.
maxdim 10 # the maximum dimension of the expansion space in the Davidson procedure divided by Nroots.
TDA FALSE
DoNTO true
end #tddft
* xyz 0 1
Best,
Ozser
#4 Multiwfn and wavefunction analysis » Simulating UV-Vis spectra using ORCA and Multiwfn » 2019-09-11 09:56:03
- ozser
- Replies: 6
Hi!
I am trying to generate UV plot from a tddft calculation generated by orca411 (.out file). I follow the example available at http://sobereva.com/485
Unfortunately after loading my .out file and choosing option 3 to plot spectrum on screen, Multiwfn shuts down. A screenshot is attached. I can use the very same .out file without any problem with gabedit or chemcraft. Any Help is appreciated.
Best.
Ozser
Pages: 1