| 9:39:12 PM PDT - Fri, Aug 9th 2019 |
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I have tried the example h2o inversion in the manual and found there is no problem to run this NEB calculation using NWCHEM6.8.
e.g.,
Step Intrinsic E ... Minimum E ... Walltime
---- -------------- -------------- -------------- --------------
@neb 18 -75.961531 -75.973966 164.5
ok ok ok
The last step gets for oKs
ok ok ok ok
it,converged= ... T
@neb NEB calculation converged
According to the manual, NEB in NWCHEM can be used to optimize MEP at all levels of theory, e.g., SCF, HF, DFT, PSPW, BAND, MP2, RIMP2, CCSD, TCE, etc., and there is the other way for this in NWCHEM, i.e., zero string temperature method, also at all levels of theory, both of which, unlike IRC, do not need the knowledge of the structure of a transition state. There are two examples to use the above two methods together to find an MEP in QA.
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