A new ab initio potential energy surface for methanol, trained on 39,401 CCSD(T)-F12b/cc-pVTZ-F12 energies, yields variational vibrational band origins within about 5 cm-1 of experiment up to ~2500 cm-1.
ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
abstract
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to adapt to different problems. Taking advantage of the Smolyak sparse grids formula, the simulation could be performed with high accuracy, and in the meantime, impressive parallel efficiency. The capability of the simulation could be up to tens of degrees of freedom. The implementation of the algorithm and the package usage are introduced, followed by typical examples and code test results.
citation-role summary
background 1
citation-polarity summary
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1roles
background 1polarities
background 1representative citing papers
citing papers explorer
-
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
A new ab initio potential energy surface for methanol, trained on 39,401 CCSD(T)-F12b/cc-pVTZ-F12 energies, yields variational vibrational band origins within about 5 cm-1 of experiment up to ~2500 cm-1.