- Time-dependent density-functional
theory (
TDDFT) is a
quantum mechanical theory used in
physics and
chemistry to
investigate the
properties and dynamics...
- ways to
analytically calculate the
vibronic couplings,
especially at the
TDDFT level.
Vibronic coupling describes the
mixing of
different electronic states...
-
density functional theory (DFT) and time-dependent
density functional theory (
TDDFT) calculations.
Octopus employs pseudopotentials and real-space numerical...
- and 3300
citations to ORCA in 2023. Hartree-Fock
Theory Efficient DFT and
TDDFT implementation featuring RIJCOSX MPn
perturbation theory Coupled-Cluster...
- periodicity. 2
QuanPol is a full
spectrum and
seamless (HF, MCSCF, GVB, MP2, DFT,
TDDFT, CHARMM, AMBER, OPLSAA) QM/MM
package integrated in GAMESS-US. 10 Through...
- Niranjan; Krishnamoorthy, Sriram; Kowalski,
Karol (2010). "EOMCC, MRPT, and
TDDFT Studies of
Charge Transfer Processes in Mixed-Valence Compounds: Application...
- (MRCI) or the linear-response time-dependent
density functional theory (
TDDFT). In NA-MQC
methods like FSSH or MFE, the
trajectories are
independent of...
- by UKS. To
eliminate the
excited state spin
contamination in
TDDFT, spin-adapted
TDDFT methods must be used,
which either explicitly or
implicitly include...
- No
TDDFT gradient CDpF No No No No
MOPAC energy Yes Yes Yes Yes No
MOPAC gradient Yes Yes Yes No No MRSF-
TDDFT Energy No Yes No No No MRSF-
TDDFT gradient...
- Hartree–Fock,
density functional theory (DFT)
including time-dependent DFT (
TDDFT), Møller–Plesset
perturbation theory (MP2),
coupled cluster (CC), equation-of-motion...
