Hi Matthew,
I think it is because the Seminario method has issue to handle such a case. You can try to use the empirical method (option -2e) to derive the force constant parameters instead.
Pengfei
> On Nov 30, 2023, at 12:10 PM, Matthew Guberman-Pfeffer <mgubermanpfeffer.icloud.com> wrote:
>
> Hi Pengfei,
>
> I want to follow up to see if you have been able to look at the negative force constant issue further and if you have suggestions I can try. Please let me know.
>
> Best,
> Matthew
>
>
>> On Nov 21, 2023, at 8:13 AM, Matthew Guberman-Pfeffer <mgubermanpfeffer.icloud.com> wrote:
>>
>> o
>
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Received on Tue Dec 05 2023 - 15:00:02 PST
