Keyphrases
Ab Initio Calculations
17%
Accurate Calculation
15%
Active Orbital
42%
Active Space
16%
Automated Selection
18%
Bond Dissociation Energy
27%
CCSD(T)
51%
Chemical Compounds
23%
Complete Active Space Self-consistent Field (CASSCF)
17%
Composite Methods
17%
Computational Methods
18%
Coupled Cluster
29%
Coupled Cluster Calculations
19%
Density Functional Theory
39%
Density Matrix Renormalization Group
55%
Density Matrix Renormalization Group Method
19%
Electronic Structure
19%
Excited States
23%
Experimental Values
19%
Explicitly Correlated
23%
Frontier Molecular Orbitals
23%
Highly Accurate
18%
Hydrogen Combustion
17%
Hydrogen-bonded Systems
15%
Iodine-catalyzed
23%
Isotopologues
37%
Large Set
17%
MOLCAS
23%
Molecular Iodine
19%
Multiconfigurational
59%
Multiconfigurational Calculations
23%
Multiconfigurational Wavefunction
26%
Multireference
19%
Near-equilibrium
15%
Orbital Entanglement
23%
Orbital Space
44%
Potential Energy Function
23%
Potential Energy Surface
29%
Quantum Chemical Calculations
26%
Quantum Chemistry
69%
Quantum Mechanical
15%
Radical Cation
23%
Rovibrational Spectroscopy
23%
Rovibrational States
17%
Semiclassical
23%
Solute
23%
Static Electron Correlation
19%
THz Spectroscopy
19%
Vibrational Spectroscopy
17%
Wave Function
45%
Chemistry
Ab Initio Calculation
21%
amination
23%
Base
11%
Calculation Method
11%
CASSCF Calculation
13%
CCSD
55%
Centrifugal Distortion Constant
15%
Chemical Method
15%
Chemical Potential
11%
Coupled Cluster
33%
Coupled Cluster Theory
28%
Density Functional Theory
57%
Density Functional Theory
27%
Density Matrix
100%
dimer
15%
Dipole Moment
12%
Dissociation Energy
33%
Electron Correlation
35%
Electronic State
61%
electronics
22%
Excited State
27%
formation
41%
Formation Water
11%
Frontier Orbital
23%
Ground State
12%
Homogeneous Catalyst
11%
Hydrogen
31%
Iridium
11%
Jahn-Teller Effect
11%
k·p perturbation theory
25%
Monte Carlo Method
11%
Nitrous Oxide
11%
Perturbation Theory
25%
Photosynthetic Pigment
11%
Potential Energy Function
27%
Potential Energy Surface
22%
Quantum Chemical Calculations
37%
Quantum Chemistry
29%
Radical Cation
23%
Rotational Constant
11%
Solvation
23%
Spectroscopy
35%
Spin Polarization
15%
Spin State
15%
stability
19%
Statistical Mechanics
11%
Terahertz Spectroscopy
23%
Transition State Structure
11%
vibrational spectroscopy
15%
Wave Function
96%
