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DRC -i with RI-MP2
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Topic: DRC -i with RI-MP2 (Read 8956 times)
brijesh
Jr. Member
Posts: 18
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DRC -i with RI-MP2
«
on:
October 30, 2019, 08:58:19 AM »
Hi All,
I have located the transition state for a system using RI-MP2 method. Can I do DRC -i calculation using the RI-MP2 method?
Thanks in advance.
Best Regards,
Brijesh
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Arnim
Developers
Sr. Member
Posts: 253
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Re: DRC -i with RI-MP2
«
Reply #1 on:
November 02, 2019, 10:37:54 AM »
Hi Brijesh,
yes, that is possible. You have to do the RI-MP2 calculation with the ricc2 module.
Also, a NumForce run has to be done before the DRC job.
Cheers,
Arnim
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brijesh
Jr. Member
Posts: 18
Karma: +0/-0
Re: DRC -i with RI-MP2
«
Reply #2 on:
November 03, 2019, 08:41:52 AM »
Thanks Arnim. I have done NumForce calculation (NumForce -ri -level mp2).
How do I run DRC -i with RI-MP2 ?
If I run :
DRC -i
I gives only SCF values.
Best Regards,
Brijesh
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Arnim
Developers
Sr. Member
Posts: 253
Karma: +0/-0
Re: DRC -i with RI-MP2
«
Reply #3 on:
November 12, 2019, 11:18:23 AM »
I am not sure, which version you use. But it is always better to use
NumForce -level cc2
after the
jobex -level cc2 -trans
optimization.
Prepare the input according to the manual with such keys:
$ricc2
mp2
geoopt model=mp2
Cheers,
Arnim
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DRC -i with RI-MP2