Index

Symbols

3D-RISM

A

A-tensor adf.rkf adf2aim adf2damqt adfnbo AIM ALDA kernel alternative elements

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

B

B1LYP B1PW91 B2-PLYP B2GP-PLYP B2K-PLYP B2NC-PLYP B2PI-PLYP B2T-PLYP B3LYP B3LYP* Bader 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] Boys-Foster localization BP86 broken symmetry BSE BSSE

C

C10 coefficient C8 coefficient CAM-B3LYP CAMY-B3LYP Cartesian functions CD spectrum CDFT CEDA charge analysis charge model 5 charge transfer descriptors charge transfer integrals charge transport properties circular dichroism circularly polarized luminescence CM5 collinear

conceptual DFT descriptors constrained DFT constrained optimizations constrained space orbital variation constricted variational DFT convergence problems core excitations core potential COSMO COSMO non-electrostatic term COSMO TDDFT CPL cpl module create mode CSOV analysis cube files CV(n)-DFT CVDFT

D

Davidson algorithm dDsC dispersion correction debug delocalized coordinates densf module density fitting dependency DFT-D DFT-D3 DFT-D4 DFT-MBD DFT-ulg DH-BLYP DIIS DIM/QM dipole allowed dipole moment

discrete solvent RF model dispersion coefficients dispersion corrected functionals DOD-SCAN DORI DOS dos module double group symmetry, [1] double-hybrid doublet-quartet excitations DRF DS1-TPSS DSD-BLYP DSD-PBE DSD-PBEP86 dual descriptor domains dual descriptors dummy atom

E

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

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

F

Faraday B term FCF module FDE FDE and QM/FQ(Fμ) FDE energy FILE47 finite nucleus fit functions fluorescence FOD force constants, [1] FQ/QM

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

G

g-tensor g-tensor LFDFT G0W0 G3W2 gennbo geometry optimization GGA functionals GGA-D GGA-D3

GGA-D4 GGA-MBD ghost atoms GPDOS GRAC gradients green module GW GW-Bethe-Salpeter-Equation GW-BSE

H

Hartree-Fock HDA Hessian, [1] HF exchange percentage Hirshfeld charges hole mobility

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

I

ICM-OS ICM-RS imaginary frequencies infrared frequencies infrared intensities initial Hessian interacting quantum atoms

internal coordinates intrinsic reaction coordinate IQA 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 LFDFT LI-DI matrix LIBXC lifetime effects ligand field DFT linear dependency linear scaling techniques

linear transit LISTb LISTf LISTi localized COSMO localized orbitals long range corrected functionals, [1] long range dispersion interaction LS1-DH LS1-TPSS LT (linear transit)

M

M06 M06-2X M06-HF M06-L magnetic circular dichroism magnetic TDCDFT magnetizability MAPA Mayer bond order MBH MBPT MCD MCD LFDFT MCI aromaticity index MDC MEAD mechanical embedding memory usage MESA meta-GGA (SCF) meta-GGA functionals

meta-hybrid MetaGGA MM dispersion Mobile Block Hessian model potentials molecular dynamics molecular fragments moments of inertia Mossbauer isomer shifts Mossbauer quadrupole splittings MP2 mPBE mPW mPW1K mPW1PW MPW2-PLYP MPW2K-PLYP MPW2NC-PLYP Mulliken population, [1] multiplet states multipole derived charges

N

Nalewajski-Mrozek bond order NBO-analysis NCI NEB NEGF NICS NMR chemical shifts nmr module, [1] NMR shielding tensor NMR spin-spin couplings NOCV NOCV-Hirshfeld

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

O

O3LYP OEP OLYP OPBE0 OPDOS

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

P

paramagnetic NMR partial Hessian, [1] Pauli Hamiltonian PBE PBE-QIDH PBE0 PBE0-2 PBE0-DH PBEsol PDOS periodic table PES point character PES scan

PETPA phosphorescence Pipek-Mezey localization plasmonic CD point charges polarizability, [1], [2] polarizability at resonance POLTDDFT densities population analysis precision precision SCF pseudopotentials PW91

Q

Q-tensor QM/FQ QM/MM, [1], [2] QM/QM'

qsGW QTAIM quadrupole moment quadrupole oscillator strength Quild

R

RA-X2C 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 resonance Raman response properties restart file restrained optimizations rev-DOD-BLYP rev-DOD-BLYP-D4 rev-DOD-PBE rev-DOD-PBE-D4

rev-DOD-PBEP86 rev-DOD-PBEP86-D4 rev-DOD-SCAN-D4 rev-DSD-BLYP rev-DSD-BLYP-D4 rev-DSD-PBE rev-DSD-PBE-D4 rev-DSD-PBEP86 rev-DSD-PBEP86-D4 rev-DSD-SCAN-D4 revPBE revTPSS RISM ROB2-PLYP ROKS ROSCF rotational g-tensor RPA RPBE RS functionals, [1]

S

S12g SAOP SAPA SCF SCF acceleration method SCF accelerators SCF problems Schönflies symbol SCRF SD-SCAN69 SEDD SEHRS SEROA SERS SFO SFO population analysis shared arrays sigma-functional single orbital transition single point singlet-singlet excitations singlet-triplet excitations SM12 smeared occupations SOCME

solvent effects, [1], [2], [3], [4], [5], [6] SOS1-PBE-QIDH 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], [2] symmetry label

T

Tamm-Dancoff approximation TAPE13 TAPE21 TAPE41 TCM TD-DFT+TB TD-DFTB TDA TDCDFT TDDFT TDDFT COSMO

TDDFT SO TDOS thermodynamics time-dependent current DFT time-dependent DFT total energy TPSS TPSSH transition state troubleshooting TS (transition state) TSRC

U

UFF dispersion correction unrestricted calculation

unrestricted excitations unrestricted fragments UV/Vis

V

van der Waals, [1], [2] VCD VCDtools module VDD charges Verdet constant vibrational circular dichroism vibrational polarizabilities, [1]

vibrational Raman optical activity vibrationally resolved electronic spectra visualization volume maps Voronoi deformation density VROA VSCRF VWN

W

Wesolowski-Warshel FDE

X

X-ray photoelectron spectroscopy X2C X3LYP XAS, [1] XC

XC kernel XCFUN XES XLYP XMCD LFDFT XPS

Z

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

ZFS excited state ZFS ground state ZORA