New answers tagged

5

You can use the "rotate" keyword in the SCF block, like %scf rotate {30,27,90} (38,41,90} {39,48,90} end end The "90"s mean "90 degrees", since swapping two orbitals is equivalent to applying a unitary rotation of 90 degrees. The "90"s can actually be omitted, but I'm writing them out to illustrate that you can plug ...


4

After some experimentation, I was able to track down the problem. Your output files tell me that you are using Gaussian 16. Upon inspection, the formchk utility in that version seems to put an "Internal Force Constants" section into the formatted checkpoint file in addition to the "Cartesian Force Constants" that VEDA is expecting. Thus, ...


4

If the content of the .cif in question is fairly molecule-like, my recommendation are the cod-tools collection by the Crystallography Open Database. These may be obtained directly from their web site; if you use Debian 10/buster or Ubuntu 18.10LTS and higher, you equally find them in the the repositories (DebiChem tracker). A typical extraction follows the ...


4

Got a bit too long for a comment, so I'll leave it as a semi-complete answer for now. In case the paper is inaccessible to other readers, much of the same information is in the gulp5.2 manual. In regards to the question, it does seem to elaborate a little in the sentences following your quote. From earlier in the document: Here the Coulomb interaction, and ...


Top 50 recent answers are included