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Now that I've gotten the process to work for the cationic Pd complexes I'm working with, I have a couple questions about actually using atomic wavefunctions.
I'm generating the files from either NWChem (thru molden/moldenfile) or GAMESS-US. I'm specifying SMD solvation for all atoms AND ECP for palladium. When I use the wavefunctions calculated I get ridiculous charges (Pd being +3.87, most hydrogens being 1.0 or -1.0).
So, my questions are:
1) If I generate the atomic wave functions this way, does Multiwfn sphericalize them when it reads them? If not, is that whats causing the crazy charges?
2) Is it a solvation or ECP issue for Pd that's causing the charge values?
The neutral atoms were done with restricted open-shell DFT for the main group atoms and the Pd wavefunction was generated with restricted DFT.
Any thoughts or suggestions would be welcome.
I figured it out. My carbon .wfn had a missing HF energy value at the bottom of the file that caused the error.
Just an update. I've gotten it to accept the wavefunction files, but I'm now getting an I/O syntax error:
"This task requests atomic densities, please select how to obtain them
1 Use build-in sphericalized atomic densities in free-states (more convenient)
2 Provide wavefunction file of involved elements by yourself or invoke Gaussian to automatically calculate them
2
Running: rm -rf wfntmp
Running: mkdir wfntmp
Running: cp atomwfn/*.wfn wfntmp/
All atom .wfn files needed have already presented in "atomwfn" folder, we will not calculate them
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read"
Multiwfn successfully made the "Pd 1.wfn" and the "P 2.wfn" files, then crashed.
I'm looking through the source code to try and debug it but any ideas would be greatly appreciated.
I've done that. I have a palladium complex that has H, C, N, O, F, P, and Pd atoms, I've generated those wfn files and moved them into the folder. When I specify to use provided wavefunctions, the program properly copies them but says I'm missing "one or all" of them. I have files labeled H.wfn, C.wfn, N.wfn, O.wfn, F.wfn, P.wfn, and Pd.wfn in the folder. Is there something else that could cause Multiwfn to say there's a missing file? I did use an ECP for palladium with B3LYP.
I'm trying to use atomic wfn that I've generated myself using GAMESS-US. I did SPE calculations to get the .gms files and converted to .wfn using the check and modify wavefunction options, and moved the resultant atom wfn files to atomwfn. When I try to do a Population analysis (Hirshfeld Charges) and specify to use the wfn files generated, it copies them from the atomwfn directory but says "some or all" of the atomic wfn files are missing. Is there a specific formatting thing I'm missing in the file names?
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