On Fri, Mar 06, 2020, 辛志宏 wrote:
>
>I create a template file like this according to your suggestion:
>
>#P B3LYP/6-31G* SCF=(Conver=8,xqc) maxcyc=500
>
>and modified the parameter ".in" file in the $gau part as follows:
>......
>
>&gau
> method = 'B3LYP',
> basis = '6-31G*',
> num_threads = 10,
> mem = '6GB'
> use_template = 1,
>&end
>
>
>But it don't wokrs, what should I do?
Just saying "doesn't work" is not very helpful. What actually happened?
Note that if you need 10 threads and 6GB of memory, you will probably
need to add the appropriate commands to your template file.
...dac
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Received on Fri Mar 06 2020 - 05:00:02 PST
