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Quantum chemical methods (Read 3563 times)
Gerrit-Jan Linker
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Quantum chemical methods
07.02.08 at 13:41:28
 
Quantum chemical methods
 
QC methods

  • ACPF: Average coupled pair functional (CPF) method.
  • AM1: Austin Model 1. (semi empirical method)
  • CASSCF: Complete Active Space Self Consistent Field
  • CASCI: CASSCF with only optimisation of CI coefficients. No orbital optimisation.
  • CASSI
  • CASPT2: Complete Active Space PT2 (= a kind of MRPT2)
  • CCD: Coupled Cluster Doubles
  • CCSD: Coupled Cluster Singles and Doubles
  • CCSDT: Coupled Cluster Singles Doubles Triples
  • CCSD(T): Coupled Cluster Singles Doubles, Triples in a perturbed way
  • CHF: Coupled Hartree-Fock
  • CEPA: Coupled Electron Pair Approximation. There are 4 levels: CEPA n, n=0,1,2,3 where CEPA 0 is also known as LCCD.
  • CPHF: Coupled Perturbed HF
  • CI: Configuration Interaction
  • CI-SD: CI Singles and Doubles.
  • CI-SDTQ: CI Singles, Doubles, Triples and Quadruples.
  • CNDO: Complete Neglect of Differential Overlap (semi empirical method)
  • CPF: Coupled Pair Functional
  • CKS: Coupled Kohn-Sham
  • CGHF: Generalised Hartree-Fock in a complex coordinate space
  • CUHF: Generalised UHF in a complex coordinate space
  • DDCI: Difference Dedicated CI
  • DFT: Density Functional Theory
  • DFT-D: Dispersion corrected DFT
  • EHF: Extended HF
  • GHF: Generalised Hartree-Fock
  • GVB: Generalised VB theory: Generalised Valence Bond theory
  • HF: Hartree Fock theory
  • INDO: Intermediate Neglect of Differential Overlap (semi empirical method)
  • LCCD: Linear Coupled Cluster. Equals CEPA 0.
  • LDA: Local Density Approximation
  • MCSCF: Multi-Configurational Self Consistent Field
  • MNDO: Modified Neglect of Differential Overlap (semi empirical method)
  • MINDO: Modified Intermediate Neglect of Differential Overlap (semi empirical method)
  • MINDO/3: (semi empirical method)
  • MP2: Moller-Plesset 2nd order perturbation theory
  • MP4: Moller-Plesset 4th order perturbation theory
  • MRCI: Multi Reference Configuration Interation method
  • MRPT2: Multi Reference second order Perturbation Theory
  • MS-CASSCF: Multi State CASSCF
  • NDDO: Neglect of Diatomic Differential Overlap
  • NEVPTR: N-Electron Valence state PT2 (= a kind of MRPT2)
  • PC-NEVPT2: Partly Contracted NEVPT2
  • PCM: Polarisable Continuum Model
  • PHF: Projected HF
  • PM3: Parametrised Model 3 (semi empirical method)
  • polarisation CI: RASSCF with max one hole in the RAS1 and max one electron is RAS3
  • QCISD: Quadratic Configuration Interaction with Single and Double excitations.
  • RASSCF: Restricted Active Space Self Consistent Field method
  • RGHF: Generalised Hartree-Fock in a real coordinate space
  • RRHF: RHF in a real coordinate space
  • RUHF: UHF in a real coordinate space
  • SC-NEVPT2: Strongly Contracted NEVPT2
  • SPHF: Spin Polarized Hartree Fock
  • SRHF: Spin Restricted closed or open shell Hartree Fock
  • TDDFT: Time Dependent DFT
  • TDDMFT: Time Dependent Density Matrix Functional Theory
  • UHF: Unrestricted HF
  • UKS-DFT: Unrestricted Kohn-Sham DFT  
  • VB: Valence Bond theory
  • ZINDO/1: (semi empirical method)
  • ZINDO/S: Zerner's INDO (Intermediate Neglect of Differential Overlap) (semi empirical method)

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« Last Edit: 04.07.16 at 08:36:02 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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