Methods for Cytosine

Quantum Chemistry for "Gas Phase"

Methods

  • EOM-CCSD
  • CIS(D)
  • TD-DFT/(PBE0/wB97xD)

Basis sets

  • cc-pVDZ
  • aug-cc-pVDZ

Molecular Dinamics for water solvent

Energy minimization

  • Steepest descent algorithm

NVT

  • Nsteps = 50000
  • Time step = 2 fs
  • T ≈ 300K
  • Berendsen thermostat

NPT

  • Nsteps = 1000000
  • Time step = 2 fs
  • P ≈ 1.05 bar
  • Parrinello-Rahman barostat
  • Initial density: ≈ 982 kg/m3
  • Number waters: 7090
  • Force field: OPLS-aa
  • Number snapshots: 100

QM/EFP for water solvent

  • Method: TD-DFT/PBE0
  • Basis: cc-pVDZ
  • Electrostatic: Yes
  • Exchange-Repulsion: No
  • Dispersion: No

QM/MM for water solvent

  • Method: TD-DFT/PBE0
  • Basis: cc-pVDZ
  • Electrostatic: Yes

FMO for water solvent

  • Method: TD-DFT/PBE0
  • Basis: cc-pVDZ
  • Type: FMO1