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Dear users,
I'm trying to do [8 Orbital composition analysis --> 7 Orbital composition analysis by natural atomic orbital (NAO) method] via ORCA5.0+NBO7 programs.
My input files are like below
! PBE tightscf nbo
%nbo
NBOKEYLIST = "$NBO NAOMO AONAO DMNAO $END"
end
%pal nprocs 4 end
%maxcore 6000
* xyz 0 1
c 0 0 0
o 0 0 1.128
*
and with this input,
I got this error message --> [ Error: Cannot found natural population analysis information in the input file!]
Any ideas for solving this issue?
* I loaded .gbw file after setting orca_2mkl path to the setting.ini file.
Thank you for the help.
Dear forum user,
Hi, I'm trying to decompose the orbital contribution of a molecule into its fragment.
If I assume that AB is the complex, while A and B is its moiety, What I did is
1. Get each molden file of AB, A, and B
2. use [16 Charge decomposition analysis (CDA) and plot orbital interaction diagram] to get CDA info, and then,
3. get contribution info from [2 Show fragment orbital contributions to specific complex orbital]
When do this, for some AB orbital, the contribution from A or B moiety orbital is even higher than 100% while its counter moiety's orbital gives a very large negative contribution.
Is there any physical meaning for this large contribution? or telling me the basis set (or ecp) is not good enough to proceed with the CDA process? (I'm using def2- double or triple zeta basis set with def2-ecp and the system has more than 50 heavy metals)
Thank you for the help!
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