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  • Time-dependent density functional theory
  • Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics

  • Vibronic coupling
  • ways to analytically calculate the vibronic couplings, especially at the TDDFT level. Vibronic coupling describes the mixing of different electronic states

  • List of quantum chemistry and solid-state physics software
  • 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

  • Octopus (software)
  • density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Octopus employs pseudopotentials and real-space numerical

  • Excited state
  • Niranjan; Krishnamoorthy, Sriram; Kowalski, Karol (2010). "EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application

  • Spin contamination
  • by UKS. To eliminate the excited state spin contamination in TDDFT, spin-adapted TDDFT methods must be used, which either explicitly or implicitly include

  • Mixed quantum-classical dynamics
  • (MRCI) or the linear-response time-dependent density functional theory (TDDFT). In NA-MQC methods like FSSH or MFE, the trajectories are independent of

  • X-ray absorption near edge structure
  • appeared in 1987. ADF Calculation of NEXAFS using spin-orbit coupling TDDFT or the Slater-TS method. FDMNES Calculation of NEXAFS using finite difference

  • Newton-X
  • Second Order), ADC(2) (Algebraic Diagrammatic Construction to Second Order), TDDFT (Time-Dependent Density Functional Theory), and TDA (Tamm-Dankov Approximation)

  • Q-Chem
  • Hartree–Fock, density functional theory (DFT) including time-dependent DFT (TDDFT), Møller–Plesset perturbation theory (MP2), coupled cluster (CC), equation-of-motion

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    T: Meaning of T in the acronym tddft means: T is a vertical strand crossed at the top by a horizontal strand. With the top strand balanced in the middle by the vertical strand, T shows balance and stability in its ways. It is also forgoing and spiritual. With the top strand projected up by the bottom strand, T is highly ambitious, but also kind to others as it can let others rest on its horizontal top. This makes T selfless, cooperative, womanly and dutiful. It also displays a high degree of generosity and liberalism.

    D: Meaning of D in the acronym tddft means: D is a closed letter indicating self sufficiency. It displays self-reliance, a caring attitude and broadmindedness. It's broadmindedness can be seen in the fat that the letter D has a side that looks like an upright pole, it branches from the top and bottom to explore outwards, gain worldly knowledge, but its steady and slow, meticulous and self-reliance brings it back to itself.

    F: Meaning of F in the acronym tddft means: The letter F is like the letter E, but without the bottom rung. Even without this rung, F shows remarkable stability on its single leg. It means devotion, loving, uncomplaining, defensive, calm. F stands up straights and exemplifies straightforwardness, accountability and harmoniousness.

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