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Calculate SmsRRHO

How to calculating an averaged SmsRRHO for CREST’s entropy mode.


Calculating an averaged SmsRRHO

In Chem. Sci., 2021, 12, 6551-6568 the conformational entropy is calculated as

\(S_\text{conf} = S'_\text{conf} + \bar{S}_\text{msRRHO}\)

where \(S'_\text{conf}\) is the conformational term proportional to the Gibbs-Shannon entropy, and the averaged SmsRRHO is obtained as

\(\bar{S}_\text{msRRHO} = \sum_i^\text{ensemble} p_i S_{\text{msRRHO},i} - S_{\text{msRRHO},0}\)

The averaged SmsRRHO is an ensemble average over all SmsRRHO contributions for each conformer. Note that the SmsRRHO entropy for the input structure, SmsRRHO,0 is substracted here in order to make the entire term Sconf an additive correction to the DFT-based molecular entropy.

The averaged SmsRRHO can be calculated in a standalone application of CREST, similar to the --mdopt and --screen commands. The respective calculation can be invoked by the --rrhoav command.

crest --rrhoav input-ensemble.xyz



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