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- DISCLAIMER
- Contents
- 1. Introduction
 
- 2. Getting Started
 
- 3. NWChem Architecture
 
- 4. Functionality
 
- 5. Top-level directives
 
- 6. Geometries
 
- 7. Basis sets
 
- 8. Effective Core Potentials
 
- 9. Relativistic All-electron Approximations
 
- 10. Hartree-Fock or Self-consistent Field
 
- 11. DFT for Molecules (DFT)
 
- 12. Spin-Orbit DFT (SODFT)
- 13. COSMO
- 14. CIS, TDHF, and TDDFT
 
- 15. Tensor Contraction Engine Module: CI, MBPT, and CC
- 15.1 Overview
- 15.2 Performance of CI, MBPT, and CC methods
- 15.3 Algorithms of CI, MBPT, and CC methods
- 15.4 Input syntax
- 15.5 Keywords of TCE input block
- 15.5.1 HF, SCF, or DFT -- the reference wave function
- 15.5.2 CCSD,CCSDT,CCSDTQ,CISD,CISDT,CISDTQ,
MBPT2,MBPT3,MBPT4, etc.
 -- the correlation model
- 15.5.3 THRESH -- the convergence threshold of iterative solutions of amplitude equations
- 15.5.4 MAXITER -- the maximum number of iterations
- 15.5.5 IO -- parallel I/O scheme
- 15.5.6 DIIS -- the convergence acceleration
- 15.5.7 FREEZE -- the frozen core/virtual approximation
- 15.5.8 NROOTS -- the number of excited states
- 15.5.9 TARGET and TARGETSYM -- the target root and its symmetry
- 15.5.10 SYMMETRY -- restricting the excited state symmetry
- 15.5.11 DIPOLE -- the ground- and excited-state dipole moments
- 15.5.12 (NO)FOCK -- (not) recompute Fock matrix
- 15.5.13 PRINT -- the verbosity
 
- 15.6 Sample input
 
 
- 16. MP2
 
- 17. Multiconfiguration SCF
 
- 18. Selected CI
 
- 19. Coupled Cluster Calculations
 
- 20. Geometry Optimization with DRIVER
 
- 21. Geometry Optimization with STEPPER
 
- 22. Constraints for Geometry Optimization
- 23. Hybrid Calculations with ONIOM
 
- 24. Hessians
 
- 25. Vibrational frequencies
 
- 26. DPLOT
 
- 27. Electron Transfer Calculations with ET
 
- 28. Properties
 
- 29. Electrostatic potentials
 
- 30. Prepare
 
- 31. Molecular dynamics
 
- 32. Analysis
 
- 33. Combined quantum and molecular mechanics
- 34. File formats
- 35. Pseudopotential plane-wave density functional theory (NWPW)
 
- 36. Controlling NWChem with Python
 
- 37. Interfaces to Other Programs
 
- 38. Acknowledgments
- A. Standard Basis Sets
- B. Sample input files
 
- C. Examples of geometries using symmetry
 
- D. Running NWChem
 
- About this document ...
 
 
 
 
 
 
 
  
 Next: DISCLAIMER
     Contents 
Edoardo Apra
2004-05-25