joegair
joegair
The aISS program looks fantastic. I just tried the first example in the documentation and the lowest energy structure looks surprising to me (output attached). Several covalent bonds have broken...
Part 1: ```python basis = BasisSet( [Basis(def2-svp, ['all', '!Ru']), Basis('sdd', 'tm')], [ECP("sdd", 'tm')]) ``` for Gaussian files gives, ``` C H N O 0 6-31g* **** Ru 0 sdd ****...
I love the feature for constrained geometry searches that allows you to point and click at the bonds, angles, torsions to be constrained. It would be amazing if there was...
the --end-of-file option appears to pad all of the text in the string with an extra whitespace. for example, when I do. `makeInput.py test.xyz -o test.com -p 16 -mem 16...
As requested, here is the bug report. ` method 'LibXC(DSD-PBEB95-D3)' may not be available in orca if this is incorrect, please submit a bug report at https://github.com/QChASM/AaronTools.py/issues possible misspelling of:...
I am having trouble getting printFreq.py to work. The error may be on my end because I am getting the same error with both Gaussian and Orca files. The error...
I am getting unexpected behavior with unique.py it characterizes the following four files as not unique using the default RMSD cutoff. If we set 01_opt as the reference structure, it...
I love how when a file is opened in ChimeraX, seqcrow prints to the log whether there were any errors and the number of imaginary frequencies. It would make my...
A student and I were working with the same code. The code works for me, but he gets the error shown below. The only difference that I can identify is...