From NWChem
Viewed 498 times, With a total of 1 Posts
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Threads 4
Posts 7
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| 1:25:36 PM PDT - Sun, May 29th 2016 |
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I am wondering, what is the status of rimp2 gradients?
http://www.nwchem-sw.org/index.php/Capabilities does not mentions RI-MP2 gradients as a capability, but there is the src/rimp2_grad directory and the following input seems to work:
echo
start h2o-dat
memory global 40 mb stack 23 mb heap 5 mb
geometry units au
O 0 0 0
H 0 1.430 -1.107
H 0 -1.430 -1.107
end
basis
O library cc-pvdz
H library cc-pvdz
end
basis "ri-mp2 basis"
O library cc-pvdz-ri
H library cc-pvdz-ri
end
scf
rohf
singlet
end
task rimp2 optimize
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 8
Posts 1371
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| 9:27:39 AM PDT - Tue, Jun 14th 2016 |
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Michael
The RI-MP2 gradient module has never been fully tested
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