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mirzanejad wrote:In the input file, the following lines will generate spin orbitals in molden format (in Cartesian form):
put, molden, filename1.molden; orbital, type=alpha
put, molden, filename2.molden; orbital, type=betaWell, then you can manually merge the two molden files, analysis of spin density will be feasible.
Actually, a bit modification was required in my case because there was more basis functions (due to Cartesian format) than total number of orbitals. This inconsistency (I suspect) led to a wrong assignment in number of electrons as well as net charge and multiplicity when Multiwfn loaded the input file. Therefore, I had to convert orbitals from Cartesian to spherical format. After that, I enjoyed doing the analysis!
In the input file, the following lines will generate spin orbitals in molden format (in Cartesian form):
put, molden, filename1.molden; orbital, type=alpha
put, molden, filename2.molden; orbital, type=beta
Thanks very much for the prompt reply.
The file size is around 27.5 MB and seems this size is out of the acceptable file-size limit defined in "Attachments" interface. A few seconds after pushing the "Upload a file" bottom, the original page loads automatically without any action. I tried a smaller text file and the text file was loaded successfully, but no progress for the molden file. Is it a problem from my side or the file-size limit is exceeded in the molden file?
Hi,
I am trying to do spin electron density analysis using Multiwfn 3.8(dev) and it turns out that unrestricted open-shell KS orbitals (al least) through molden format are not appreciated for this purpose (FYI, the molden file is generated by Molpro package for a quintet spin state). However, fchk file with unrestricted open-shell KS orbitals generated by Q-Chem (and molden file containing ROHF orbitals generated by Molpro) does not show any issues in the electron spin density analysis at all. The modification of wavefunction has been tried, but as is mentioned in the manual, only restricted open-shell orbitals are supported in the current version.
Now, I am wondering is there anyway I can do spin electron density analysis using the current version of Multiwfn package by (slightly) modifying the molden file that has UKS orbitals?
Thanks
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