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Quantum Chemistry Terms by Name
Below you will find Quantum Chemistry Terms by Name. For your convenience the list is provided in alphabetical order.
- 3-21G
- 3-21G*
- 5D
- 6-31++G*
- 6-31+G*
- 6-311+g(3df,2p)
- 6-311G
- 6-311G*
- 6-311G**
- 6-31G
- 6-31G*
- 6-31G**
- 6D
- ACES II
- ACPF
- AIM
- Alpha Electron
- AM1
- ANO
- Aug-cc-pvdz
- B3LYP
- BAC-MP4
- Basis Set
- BD
- Beta Electron
- BFGS
- BLYP
- Bohr
- Bond Function
- BP
- BSSE
- CADPAC
- Cartesian Coordinates
- CASPT2
- CASSCF
- CBS
- Cc-pv5z
- Cc-pvdz
- Cc-pvqz
- Cc-pvtz
- CCD
- CCSD
- CCSD(T)
- CCSDT
- CEPA
- Cgto
- CI
- CID
- CIS
- CISD
- CNDO
- Contraction
- Correlation Effects
- Correlation Energy
- Counterpoise
- Coupled Cluster
- Davidson Correction
- DCI
- DFT
- Diffuse
- Dihedral Angle
- DIIS
- Direct
- Dynamic Correlation
- DZ
- DZP
- ECP
- ESP
- Exchange Energy
- Expensive
- FCI
- Frozen
- G1
- G2
- G2(MP2)
- GAMESS
- Gaussian
- Gaw
- Generally Contracted
- GGA
- Ghost Function
- GIAO
- GTO
- GVB
- Hartree
- Hartree-fock
- Heavy Atom
- HF
- HFS
- HOMO
- HOMO-1
- HONDO
- Instability
- Internal Coordinates
- IRC
- Isodesmic
- Isogyric
- Koopmans
- LDA
- Local
- LSDA
- LST
- LUMO
- MBPT
- MBS
- MCPF
- MCSCF
- MNDO
- MO
- MOLCAS
- MOLPRO
- MOPAC
- MP2
- Mp2=fc
- Mp2=fu
- Mp2=full
- MP4
- MRCI
- Mulliken Population
- Natural Orbital
- NBO
- NO
- Nondynamic Correlation
- Nonlocal
- NPA
- Orbital
- PES
- PM3
- PMP2
- Polarized
- Primitives
- Pseudopotential
- PUHF
- QCI
- QCISD
- QCISD(T)
- RECP
- Redundant Internal Coordinates
- Reference
- RHF
- ROHF
- Scaling
- SCF
- SCRF
- SDCI
- Segmented
- Semi-empirical
- Size-consistent
- SOMO
- Spin Density
- Spin-contamination
- Spin-polarized
- Spin-unrestricted
- Split-valence
- Static Correlation
- STO
- STO-3G
- Supermolecule
- SVWN
- T1 Diagnostic
- TDA
- TZ
- TZ2P
- TZP
- UHF
- UMP2
- Unrestricted
- Unstable
- VDZ
- Virtual
- VTZ
- X Alpha
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