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Aditya Barman

As seen in: ACS Publications
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Articles

Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples Click to copy article link Article link copied!

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By Vladimir Fishman, Emmanouil Semidalas, Aditya Barman
| dx.doi.org
Special Issue Published as part of The Journal of Physical Chemistry A special issue “John F. Stanton Memorial Issue”. Introduction Click to copy section linkSection link copied! High accuracy in quantum chemical calculations is crucial for reliable predictions, such as in thermochemistry, reaction kinetics, and noncovalent interactions, among other properties.
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Coupling between Thermochemical Contributions of Subvalence Correlation and of Higher-Order Post-CCSD(T) Correlation Effects─A Step toward “W5 Theory” Click to copy article link Article link copied!

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By Aditya Barman, Gregory H. Jones, Kaila E. Weflen
| ACS Publications
3.1. ROCCSD(T) vs UCCSD(T) Geometries For most open-shell W4-17 systems, we find that ROCCSD(T)/cc-pV(Q+d)Z and UCCSD(T)/cc-pV(Q+d)Z geometries differ in just the fourth decimal place. However, more significant differences are found for a handful of species with strong spin contamination: in the W4-08 subset they are {CN, CCH, CH2CH, H2CN} with < Ŝ2 > = {1.15, 1.15, 0.97, 0.96}.
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Coupling between Thermochemical Contributions of Subvalence Correlation and of Higher-Order Post-CCSD(T) Correlation Effects─A Step toward “W5 Theory” Click to copy article link Article link copied!

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By Gregory H. Jones, Aditya Barman, Kaila E. Weflen
| dx.doi.org
Special Issue Published as part of The Journal of Physical Chemistry A special issue “John F. Stanton Memorial Issue”. 1. Introduction Click to copy section linkSection link copied! Accurate thermochemistry is seeing a modest renaissance in recent years.
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