Hello Yaoyukun,
Could you please send me sample input files of your problem off the list so I can take a look at your problem at my end?
Thank you,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
On Jan 27, 2022, at 7:56 PM, Jiang, Yaoyukun <yaoyukun.jiang.vanderbilt.edu> wrote:
Hi,
Recently I am using the AMBER/TeraChem interface to conduct QM/MM calculations. In the QM region, there is an iodine atom. Since the common basis set does contain iodine, I need to use the mixing basis set.
For Terachem, the way to specify mixing basis set is something like this:
$multibasis
I lanl2dz_ecp
$end
The basis set for the specific elements should be provided between the "$multibasis" and "$end" lines. And according to the interface information of AMBER, this kind of information can be included in a template file tc_job.tpl. However, the line "$end" was automatically deleted and information after "$end" was ignored in the template file during QM/MM calculations. Terachem then stopped because "No $end found for $multibasis".
Is there a way to fix this problem? Thanks a lot.
Regards,
Yaoyukun Jiang
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Received on Thu Jan 27 2022 - 21:00:02 PST
