I am planning to benchmark a couple of double ended methods, including DE-GSM, for which I will be using pyGSM. I am wondering if a simple pyGSM run (gsm -xyzfile diels_alder.xyz -num_nodes 10 -package ORCA) will run a eigenvector following TS search from the highest energy point of the DE-GSM path?
I don't mean the climbing image part of the calculation. I mean whether there is a hessian-based single-ended TS search (P-RFO or eigenvector following) that is performed at the end of DE-GSM? The documentation is sparse, and I couldn't tell from the log files of a test run.
Hi,
I am planning to benchmark a couple of double ended methods, including DE-GSM, for which I will be using pyGSM. I am wondering if a simple pyGSM run (
gsm -xyzfile diels_alder.xyz -num_nodes 10 -package ORCA) will run a eigenvector following TS search from the highest energy point of the DE-GSM path?I don't mean the climbing image part of the calculation. I mean whether there is a hessian-based single-ended TS search (P-RFO or eigenvector following) that is performed at the end of DE-GSM? The documentation is sparse, and I couldn't tell from the log files of a test run.