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revTM subroutine for VASP, and cp2k (No replies)
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We show that the revTM functional quite useful for water properties. This functional performance can be further use for the molecular dynamics simulation of water and other related properties. If you are interested to use this for your research and need the subroutine for VASP and cp2k please send a mail to: Subrata Jana ([email protected]).
You can find the revTM functional papers here:
Accurate Water Properties from an Efficient ab Initio Method
J. Chem. Theory Comput. 2020, 16, 2, 974–987
Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs
J. Chem. Phys. 153, 214116 (2020)
Improving the Performance of Tao−Mo Non-empirical Density Functional with Broader Applicability in Quantum Chemistry and Materials Science
J. Phys. Chem. A 2019, 123, 6356−6369