Optimize pseudopotential and Basis Set for correlation-exchange functional B97M-V

lar... at lbl.gov lar... at lbl.gov
Mon Aug 3 21:05:51 UTC 2015

Dear cp2k users and developers,

I want to study water using the new meta-GGA xc functional B97M-V 
(developed by Mardirossian and Head-Gordon), which can be used in cp2k 
through libxc. I have been doing some tests on the water dimer binding 
energy using multiple PPs and basis sets on the GPW framework, and it seems 
that the energies agree fairly well with even all-electron calculations in 
QChem with same basis sets and xc functional.

While the energies seem reasonable, when I run a finite difference check on 
forces using cp2k (the debug option), B97M-V fails the test (i.e. the 
analytical and the numerical calculated forces don't agree) for most 
pseudopotentials and basis sets. In fact, it only passes the tests when the 
GTH basis functions (DZTV, TZV2P, QZV3P) are used together with the GTH-PBE 
pseudopotentials. However, I cannot get any combination of PPs or basis 
sets and the B97M-V that passes the finite differences check in stresses (I 
have attached an input file that I used as an example).

I am not sure if optimizing either the basis set or the pseudopotential for 
B97M-V will help with passing the finite difference check or not (if 
anybody suggests this route and has any guidelines I would greatly 
appreciate it as I have never used these capability of cp2k before). 
Otherwise, I am not sure what other options I have. 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150803/ef6e8522/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.inp
Type: chemical/x-gamess-input
Size: 1303 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150803/ef6e8522/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.xyz
Type: chemical/x-xyz
Size: 120 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150803/ef6e8522/attachment.xyz>

More information about the CP2K-user mailing list