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Survey of Applications
Geometry Optimization
Transition State Search
Linear Transit
Frequencies
Excitations, (Hyper) Polarizabilities (Time Dependent DFT)
Relativistic
Model Hamiltonian
Fragments, Bond Energy Analysis
Electronic Configuration
Approximate Environment Effects and QM/MM methods in general
Special Applications
Properties and Property Programs
Periodic Structures (BAND)
1 H2O: GEOMETRY OPTIMIZATION
Creation of H and O
Z-matrix Optimization
Definition of (diagonal) start-up Hessian
Optimization in Cartesian coordinates
2 FORMALDEHYDE: ANOTHER OPTIMIZATION
3 AUH: SCALAR-RELATIVISTIC OPTIMIZATION
4 AU2: ZORA RELATIVISTIC EFFECTS
5 BI AND BI2: SPIN-ORBIT
Bi: single atom
Bi2 dimer
7 HCN: LT, FREQUENCIES, TS, AND IRC
LT continuation
Frequencies at the estimated Transition State
TS search
TS search, using the Hessian from the Frequencies run
Constrained TS search
IRC scan of the reaction path
8 CH4+HGCL2<=> CH3HGCL+HCL: A TS SEARCH
9 N2: ELECTRIC FIELD, POINT CHARGE(S)
10 NI(CO)4: COMPOUND FRAGMENTS
CO
Main calculation
11 H2: SPIN-UNRESTRICTED FRAGMENTS
Excited state
12 CR(NH3)6: MULTIPLET STATES
Average-of-Configuration
One-determinant states
13 PTCL4H22-: FRAGMENTS AGAIN
Dirac: relativistic core potentials
Basic atoms, non-default settings
Fragments H2 and PtCl42-
Main calculation
14 CR(CO)5+CO: BASIS SET SUPERPOSITION ERROR
Computational details
Basis II, including Core Functions
Creation of ghost atoms
BSSE for CO
BSSE for Cr(CO)5
Bond Energy calculation with BSSE correction
Relevance of Core Functions
BSSE and the size of the basis set
17 HYPERPOL: HYPERPOLARIZABILITIES OF HE AND H2
18 HF: DISPERSION COEFFICIENTS
20 QMMM_BUTANE: BASIC QMMM ILLUSTRATION
22 QMMM_SURFACE: ZIEGLER-NATTA CATALYSIS
23 NO2: CONTOUR PLOTS USING DENSF AND CNTRS
24 C2H2: LOCALIZATION OF MOLECULAR ORBITALS
27 HGMEBR: NMR CHEMICAL SHIFTS
30 CU_SLAB: 2-DIM. PERIODIC SYSTEM