REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
This work reports the development of an algorithm for rapid and efficient evaluation of
energy gradients for large molecular clusters employing correlated methods viz. second …
energy gradients for large molecular clusters employing correlated methods viz. second …
Development and testing of an algorithm for efficient MP2/CCSD (T) energy estimation of molecular clusters with the 2–body approach
This work reports the development and testing of an automated algorithm for estimating the
energies of weakly bound molecular clusters employing correlated theory. Firstly, the …
energies of weakly bound molecular clusters employing correlated theory. Firstly, the …
Cooperativity of the Activated CH/π Interaction Probed through CH Stretching Vibrations in Phenol–(Acetylene)n (∼16 ≤ n ≤ ∼30) and (Acetylene)n+ (10 ≤ n …
T Chiba, M Katada, A Fujii - The Journal of Physical Chemistry A, 2021 - ACS Publications
The acidity of acetylene CH is stronger than that of alkane CH, and the attractive interaction
between an acetylene CH with π-electrons, which shows a clear hydrogen bond property, is …
between an acetylene CH with π-electrons, which shows a clear hydrogen bond property, is …