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As of I know, Authors generated the Gaussian input based on the wavefunction for Fe(III) derived from Jaguar.
I tried SCF convergence algorithms like SCF=QC, but got the same result. Although, you are right that I need the unstable wavefunction, which is evident from the fact that when I tried the calculation using scf=(qc,conver=2), it gave me a spin pop at Fe ~ 1.3 which is close to the Fe(III), but that is not much use to me.
Thanks
Thanks for the suggestion.
I used Q-Chem to perform CDFT and got the desired electromer (optimized). I used the generated checkpoint in two ways:
1.) I converted the cdft.fchk generated by Q-Chem to .chk and read in Gaussian. For this I used Multiwfn (100 -> 2 -> .fch)
2.) I prepared a Gaussian input using cdft.fchk, with wavefunction written in the input using Multiwfn.
In both cases guess=(read,only,save) gave the Fe(III) (as expected) but everytime it went to Fe(IV) during SCF. So, the problem still persists.
Yes, Now I am able to save the guess but when I do guess=read to read this wavefunction and do a scf calculation it goes to Fe(IV) with spin pop at Fe centre ~1.8. So I am still not able to get the desired state.
Thanks for the suggestion,
I created three fragments viz. 1.) Fe-OH (0,2) 2.) Porphyrin (0,2) 3.) cyclohexyl radical (0,2)
Using these fragments, the input generated by Multiwfn, I did a scf calculation as a single point using Gaussian, and it gave me spin populations for Fe(IV).
Using "guess=only" gave the desired spin populations for Fe(III). From here, I tried reading the guess from the .chk file but it gave the error "Basis set data is not on the checkpoint file".
Any suggestions on how do I solve the scf while keeping the Fe(III) state.
Dear Developer
I am trying to obtain Fe(III) electromer of iron-porphyrin system published in this paper:
Reference: J. Phys. Chem. Lett. 2011, 2, 2229–2235; DOI: 10.1021/jz2007534
I am using Gaussian16.
Figure 2a, I am able to obtain 4I(IV) state, successfully and the spin densities match with the reported values. But I could not obtain the Fe(III) state 4I(III) in gas phase, given in Figure 2 from the above-mentioned paper.
The problem is that while solving the SCF, every time it falls to Fe(IV) state.
Is there a way to generate the desired guess for Fe(III) state from Fe(IV) fchk/chk files using Multiwfn? That guess can then be used in gaussian calculation.
Thanks in advance.
Thanks. Worked.
Dear all
I am trying to perform the EDA-FF where one of my fragments contain Rhenium metal. I tried defining it as Re or RE but got the error
'''Error: Unable to find parameter for atom 23 with type Re
If the element is indeed defined by the forcefield, please check if spelling and capitalization is correct
Press ENTER button to cancel calculation'''
Is it defined in the forcefield or can I define it manually?
Thanks in advance
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