366 citations · 509 across the 18 of their papers we have counts for
9 papers · 1 filter
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
Ayaki Sunaga, Albert P. Bartók, Edit Mátyus
Electric dipole and polarizability surfaces are developed for the methanol (CHOH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of…
Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
Ayaki Sunaga, Tibor Győri, Gábor Czakó +1
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibra…
Hyperfine rovibrational states of H in a weak external magnetic field
Gustavo Avila, Ayaki Sunaga, Stanislav Komorovsky +1
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H molecular ion including the magnetic couplings of the…
Variational Vibrational States of Methanol (12D)
Ayaki Sunaga, Gustavo Avila, Edit Matyus
Full-dimensional (12D) vibrational states of the methanol molecule (CHOH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bow…
Enhancement of parity-violating energy difference of CHFClBr, CHFClI, and CHFBrI by breaking the cancellation among valence orbital contributions
Naoya Kuroda, Ayaki Sunaga, Masato Senami
The enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H ( O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the…
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
Ayaki Sunaga, Maen Salman, Trond Saue
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available fo…
Enhancement of parity-violating energy difference of HX molecules by electronic excitation
Naoya Kuroda, Takumi Oho, Ayaki Sunaga +1
The parity-violating energy difference (PVED) between two enantiomers of a chiral molecule is caused by the weak interaction. Because of the smallness of the PVED, nonzero PVED is…
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
Ayaki Sunaga, Trond Saue
Parity-violating energies of the X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster sin…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…