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Postscript Part 1
Postscript Part 2
- 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 (QM/MM)
- 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 ...
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2005-09-12