Keyphrases
Quantum Chemistry
69%
Multiconfigurational
59%
Density Matrix Renormalization Group
55%
CCSD(T)
51%
Wave Function
45%
Orbital Space
44%
Active Orbital
42%
Density Functional Theory
39%
Isotopologues
37%
Coupled Cluster
29%
Potential Energy Surface
29%
Bond Dissociation Energy
27%
Multiconfigurational Wavefunction
26%
Quantum Chemical Calculations
26%
MOLCAS
23%
Multiconfigurational Calculations
23%
Orbital Entanglement
23%
Iodine-catalyzed
23%
Semiclassical
23%
Solute
23%
Frontier Molecular Orbitals
23%
Chemical Compounds
23%
Radical Cation
23%
Rovibrational Spectroscopy
23%
Potential Energy Function
23%
Excited States
23%
Explicitly Correlated
23%
Density Matrix Renormalization Group Method
19%
Molecular Iodine
19%
THz Spectroscopy
19%
Static Electron Correlation
19%
Multireference
19%
Coupled Cluster Calculations
19%
Experimental Values
19%
Electronic Structure
19%
Computational Methods
18%
Highly Accurate
18%
Automated Selection
18%
Large Set
17%
Vibrational Spectroscopy
17%
Complete Active Space Self-consistent Field (CASSCF)
17%
Rovibrational States
17%
Hydrogen Combustion
17%
Composite Methods
17%
Ab Initio Calculations
17%
Active Space
16%
Hydrogen-bonded Systems
15%
Accurate Calculation
15%
Quantum Mechanical
15%
Near-equilibrium
15%
Chemistry
Density Matrix
100%
Wave Function
94%
Electronic State
61%
Density Functional Theory
57%
CCSD
55%
formation
38%
Electron Correlation
35%
Spectroscopy
35%
Quantum Chemical Calculations
35%
Coupled Cluster
33%
Hydrogen
31%
Quantum Chemistry
29%
Coupled Cluster Theory
28%
Potential Energy Function
27%
Dissociation Energy
27%
Excited State
27%
k·p perturbation theory
25%
Perturbation Theory
25%
Density Functional Theory
25%
Radical Cation
23%
Frontier Orbital
23%
Solvation
23%
Terahertz Spectroscopy
23%
amination
23%
electronics
22%
Potential Energy Surface
22%
Ab Initio Calculation
21%
stability
19%
Centrifugal Distortion Constant
15%
Chemical Method
15%
Spin Polarization
15%
vibrational spectroscopy
15%
dimer
15%
CASSCF Calculation
13%
Ground State
12%
Dipole Moment
12%
Magnetism
11%
Transition State Structure
11%
Monte Carlo Method
11%
Rotational Constant
11%
Homogeneous Catalyst
11%
Photosynthetic Pigment
11%
Jahn-Teller Effect
11%
Iridium
11%
Nitrous Oxide
11%
Chemical Potential
11%
Formation Water
11%
Calculation Method
11%
Combustion
11%
Statistical Mechanics
11%
