Closed TristanSJones closed 1 year ago
The gaussian input that calls the checkpoint file for the opt_anion, ver_anion, opt_cat and ver_cat is currently wrong and not calling the file.
%Chk=file ->This names a new checkpoint file
%OldChk=file ->retirves old checkpoint from neu_opt
Needs to have both in the gaussian input so that it uses the old geometry and makes a new checkpoint so that we can go back to it with errors etc
https://github.com/matta-research-group/auto_workflow/blob/b2825f30424edf3f85d70397308c5a926d252b54/write_input_io.py#L66
Useful link to commands - https://gaussian.com/link0/
The gaussian input that calls the checkpoint file for the opt_anion, ver_anion, opt_cat and ver_cat is currently wrong and not calling the file.
%Chk=file ->This names a new checkpoint file
%OldChk=file ->retirves old checkpoint from neu_opt
Needs to have both in the gaussian input so that it uses the old geometry and makes a new checkpoint so that we can go back to it with errors etc
https://github.com/matta-research-group/auto_workflow/blob/b2825f30424edf3f85d70397308c5a926d252b54/write_input_io.py#L66