Index

Symbols

3D-RISM

A

A-tensor adf2aim adf2damqt adfnbo AIM ALDA kernel alternative elements

analytic second derivatives ARH Aromaticity atomic coordinates atoms in molecules Augmented Roothaan-Hall automatic mode

B

B1LYP B1PW91 B3LYP B3LYP* Bader's analysis BAS basic atoms basis functions basis set file format basis set superposition error basis sets

BEE BHandH BHandHLYP block constraints BLYP bond energy analysis, [1], [2] bond order, [1] BP86 broken symmetry BSSE

C

C10 coefficient C8 coefficient CAM-B3LYP CAMY-B3LYP Cartesian functions CD spectrum CDFT CEDA charge analysis charge model 5 charge transport properties CINEB circular dichroism climbing-image nudged elastic band CM5 collinear

constrained DFT constrained optimizations, [1], [2] constrained space orbital variation Constricted Variational DFT convergence problems core excitations core potential COSMO COSMO non-electrostatic term COSMO TDDFT cpl module create mode CSOV analysis CV(n)-DFT CVDFT

D

Davidson algorithm dDsC dispersion correction debug delocalized coordinates densf module density fitting dependency DFT-D DFT-D3 DFT-MBD DFT-ulg

DIIS DIM/QM dipole allowed dipole moment discrete solvent RF model dispersion coefficients dispersion corrected functionals dos module double group symmetry, [1] doublet-quartet excitations DRF

E

EDIIS EFG electric field (homogeneous) electric field gradient electron mobility electron paramagnetic resonance electron smearing electron spin resonance electronic configuration, [1] end input energy decomposition analysis, [1], [2]

Energy-DIIS EPR epr module ESR ETS-NOCV examples exchange-correlation excitation energies excitation energies spin-orbit excited state optimizations execution of ADF

F

Faraday B term fcf module FDE FDE energy finite nucleus fit functions fluorescence FOD force constants fractional orbital density

fragment mode fragment orbitals fragments fragments files Franck-Condon factors frequencies frequency scan frozen core approximation frozen-density embedding full XC kernel

G

g-tensor gennbo geometry optimization GGA functionals GGA-D GGA-D3

GGA-MBD ghost atoms gpu acceleration GRAC green module

H

Hartree-Fock Hessian HF exchange percentage Hirshfeld charges hole mobility homogeneous electric field

HTBS hybrid, [1] hybrid functionals post SCF hyperfine interaction hyperpolarizability, [1]

I

imaginary frequencies infrared frequencies infrared intensities initial Hessian input parsing internal coordinates

intrinsic reaction coordinate IR frequencies IRC Iring aromaticity index irreducible representation, [1] isotope shift

K

KF GUI utility kfbrowser module KLI

KMLYP KSSPECTRUM KT1

L

LB94 LC functionals, [1] LDA functionals LI-DI matrix LIBXC lifetime effects linear dependency linear scaling techniques

linear transit LIST) LISTi localized orbitals long range corrected functionals, [1] long range dispersion interaction LT (linear transit)

M

M06 M06-2X M06-HF M06-L magnetic circular dichroism magnetizability Mayer bond order MBH MCD MCI aromaticity index MDC MEAD memory usage meta-GGA (SCF) meta-GGA functionals meta-hybrid MetaGGA

minimal input MM dispersion Mobile Block Hessian model potentials molecular fragments moments of inertia MOPAC Z-matrix Mossbauer isomer shifts Mossbauer quadrupole splittings mPBE mPW mPW1K mPW1PW Mulliken population multiplet states multipole derived charges

N

Nalewajski-Mrozek bond order NBO-analysis NEGF new optimization branch NICS NMR chemical shifts nmr module, [1] NMR shielding tensor NMR spin-spin couplings NOCV

non-collinear non-self-consistent Green's function NQCC NRVS NSSCC NTO nuclear model nuclear resonance vibrational spectroscopy nuclear spin-spin coupling constant nuclear-independent chemical shift

O

O3LYP OEP OLYP OPBE0 open shell TDDFT

optical rotation (dispersion), [1] optimized effective potential orbital localization ORD, [1] orthonormal basis

P

parallel version paramagnetic NMR partial Hessian Pauli Hamiltonian PBE PBE0 PBEsol periodic table phosphorescence

plasmonic CD point charges polarizability, [1], [2] polarizability at resonance population analysis precision precision SCF pseudopotentials PW91

Q

Q-tensor QM/MM, [1] QTAIM

quadrupole moment quadrupole oscillator strength Quild

R

Raman (resonance) Raman for selected frequencies Raman intensities Raman scattering range-separated functionals, [1] reaction path reduced spin-spin coupling constant reduction of output relativistic core potentials relativistic effects

remove fragment orbitals response properties restart file restrained optimizations revPBE revTPSS RISM RPBE RS functionals, [1] run types

S

S12g SAOP SCF SCF accelerators (DIIS SCF problems Schönflies symbol SCRF self-interaction correction SEROA SFO SFO population analysis shared arrays single orbital transition singlet-singlet excitations singlet-triplet excitations SM12 smeared occupations solvent effects, [1] spin spin-flip broken symmetry spin-flip excitations

spin-orbit coupling spin-orbit excitation energies spin-orbit polarizability spin-polarized calculation spin-spin coupling constant spin-spin Diamagnetic orbital term spin-spin Fermi-Contact term spin-spin Paramagnetic orbital term spin-spin Spin-Dipole term SSB-D standard basis sets state selective excitations sTDA sTDDFT STO STO basis sets subspecies subsystem DFT subsystem TDDFT symmetry, [1] symmetry label

T

Tamm-Dancoff approximation TAPE13 TAPE21 TD-DFT+TB TD-DFTB TDA TDCDFT TDDFT TDDFT COSMO TDDFT SO

thermodynamics time-dependent current DFT time-dependent DFT total energy TPSS TPSSH transition state trouble shooting TS (transition state) TSRC

U

UFF dispersion correction unrestricted calculation

unrestricted fragments UV/Vis

V

van der Waals, [1], [2] VCD VDD charges Verdet constant vibrational Raman optical activity

vibrationally resolved electronic spectra Voronoi deformation density VROA VSCRF VWN

W

Wesolowski-Warshel FDE

X

X-ray photoelectron spectroscopy X3LYP XAS, [1] XC XC kernel

XCFUN XES XLYP XPS

Z

Z-matrix coordinates Zeeman interaction zero-field splitting, [1]

ZFS excited state ZFS ground state ZORA