Page Index - nwchemgit/nwchem GitHub Wiki
418 page(s) in this GitHub Wiki:
- Home
- title: NWChem User Documentation summary: Main index page for the NWChem's User Documentation some_url: https://nwchemgit.github.io
- NWChem User Documentation
- Overview
- System Description
- Quantum Mechanical Methods
- Quantum Molecular Dynamics
- Molecular Mechanics
- Hybrid Approaches
- Potential Energy Surface Analysis
- Electronic Structure Analysis
- Other Capabilities
- Examples
- Developer
- Benchmarks
- Known Bugs
- FAQ
- NWChem Tutorials
- Interfaces with External Software
- Software supporting NWChem
- Containers
- Citation
- 1D RISM
- Aba2
- Abm2
- Ama2
- Amm2
- Analysis
- Archived Forum
- ARMCI
- asa_ref
- AvailableBasisSets
- Basis
- Benchmarks
- Bq
- C2
- C222
- C222_1
- C2Sc
- C2Sm
- Capabilities
- Cartesian coordinate input
- Cc
- Ccc2
- Ccca
- CCCA_method
- Cccm
- CCSD
- Charge
- Citation
- Classical Methods
- clfoh_neb
- Cm
- Cmc2_1
- Cmca
- Cmcm
- Cmm2
- Cmma
- Cmmm
- Compiling NWChem
- Constraints
- Containers
- COSMO Solvation Model
- Current_events
- Density Functional Theory for Molecules
- Developer
- Developer_Team
- DNTMC
- Download
- DPLOT
- ECCE_PRINT
- ECHO
- ECP
- Electron Transfer
- Electronic Structure Analysis
- EMSL_Arrows
- EPR pNMR
- ESP
- Examples
- Excited State Calculations
- F 43c
- F 43m
- F222
- F23
- F432
- F4_132
- FAQ
- FCIDUMP
- Fd 3
- Fd 3c
- Fd 3m
- Fdd2
- Fddd
- Fm 3
- Fm 3c
- Fm 3m
- Fmm2
- Fmmm
- Format_of_MD_Files
- Forum
- Forum_search
- Forum_search2
- Gaussian Basis AIMD
- Geometry
- Geometry examples
- Geometry load
- Geometry Optimization
- Getting Started
- Guidelines for Authors
- GW
- Hartree Fock Theory for Molecules
- Hessians and Vibrational Frequencies
- Hybrid Approaches
- I 4
- I 42d
- I 42m
- I 43d
- I 43m
- I 4c2
- I 4m2
- I222
- I23
- I2_12_12_1
- I2_13
- I4
- I422
- I432
- I4_1
- I4_122
- I4_132
- I4_1cd
- I4_1md
- I4_1Sa
- I4_1Sacd
- I4cm
- I4mm
- I4Sm
- I4Smcm
- I4Smmm
- Ia 3
- Ia 3d
- Iba2
- Ibam
- Ibca
- Im 3
- Im 3m
- Ima2
- Imm2
- Imma
- Immm
- index
- index
- Interface
- Interfaces with External Software
- Introduction
- Keywords for the GEOMETRY directive
- Known Bugs
- MD
- Memory
- mepgs
- MM_Parameters
- MP2
- Multiconfiguration_SCF
- Names of 3 dimensional space groups
- Nudged Elastic Band and Zero Temperature String Methods
- NWChem Architecture
- Ongoing_Projects
- ONIOM
- Other Capabilities
- Overview
- P 1
- P 3
- P 31c
- P 31m
- P 3c1
- P 3m1
- P 4
- P 42_1c
- P 42_1m
- P 42c
- P 42m
- P 43m
- P 43n
- P 4b2
- P 4c2
- P 4m2
- P 4n2
- P 6
- P 62c
- P 62m
- P 6c2
- P 6m2
- P1
- P2
- P222
- P222_1
- P23
- P2_1
- P2_12_12
- P2_12_12_1
- P2_13
- P2_1Sc
- P2_1Sm
- P2Sc
- P2Sm
- P3
- P312
- P31c
- P31m
- P321
- P3_1
- P3_112
- P3_121
- P3_2
- P3_212
- P3_221
- P3c1
- P3m1
- P4
- P422
- P42_12
- P432
- P4_1
- P4_122
- P4_12_12
- P4_132
- P4_2
- P4_222
- P4_22_12
- P4_232
- P4_2bc
- P4_2cm
- P4_2mc
- P4_2nm
- P4_2Sm
- P4_2Smbc
- P4_2Smcm
- P4_2Smmc
- P4_2Smnm
- P4_2Sn
- P4_2Snbc
- P4_2Sncm
- P4_2Snmc
- P4_2Snnm
- P4_3
- P4_322
- P4_32_12
- P4_332
- P4bm
- P4cc
- P4mm
- P4nc
- P4Sm
- P4Smbm
- P4Smcc
- P4Smmm
- P4Smnc
- P4Sn
- P4Snbm
- P4Sncc
- P4Snmm
- P4Snnc
- P6
- P622
- P6_1
- P6_122
- P6_2
- P6_222
- P6_3
- P6_322
- P6_3cm
- P6_3mc
- P6_3Sm
- P6_3Smcm
- P6_3Smmc
- P6_4
- P6_422
- P6_5
- P6_522
- P6cc
- P6mm
- P6Sm
- P6Smcc
- P6Smmm
- Pa 3
- Pba2
- Pbam
- Pban
- Pbca
- Pbcm
- Pbcn
- Pc
- Pca2_1
- Pcc2
- Pcca
- Pccm
- Pccn
- Permanent_Dir
- Plane Wave Density Functional Theory
- Pm
- Pm 3
- Pm 3m
- Pm 3n
- Pma2
- Pmc2_1
- Pmm2
- Pmma
- Pmmm
- Pmmn
- Pmn2_1
- Pmna
- Pn 3
- Pn 3m
- Pn 3n
- Pna2_1
- Pnc2
- Pnma
- Pnn2
- Pnna
- Pnnm
- Pnnn
- Potential Energy Surface Analysis
- Prepare
- Print_Noprint
- projects
- Properties
- Python
- QM_Parameters
- QMMM
- QMMM_Appendix
- qmmm_bq_zone
- Qmmm_convergence
- Qmmm_density
- QMMM_Dynamics
- qmmm_eref
- QMMM_ESP
- qmmm_example3
- qmmm_example6
- qmmm_example7
- QMMM_Excited_States
- QMMM_FEP_Example
- QMMM_Free_Energy
- Qmmm_freq
- QMMM_Input_File
- qmmm_introduction
- qmmm_link_atoms
- qmmm_link_ecp
- qmmm_load
- Qmmm_maxiter
- qmmm_method
- qmmm_mm_charges
- QMMM_MM_Parameters
- Qmmm_ncycles
- Qmmm_NEB_Calculations
- Qmmm_nsamples
- Qmmm_optimization
- QMMM_Parameters
- Qmmm_preparation_basic
- Qmmm_preparation_constraints
- QMMM_Preparation_Prerequisites
- Qmmm_preparation_solvation
- QMMM_QM_Parameters
- QMMM_QMMM_Parameters
- QMMM_References
- Qmmm_region
- Qmmm_rename
- QMMM_Restart_and_Topology_Files
- qmmm_sp_energy
- qmmm_sp_property
- QMMM_Transition_States
- Qmmm_xyz
- Quantum
- Quantum Mechanical Methods
- Quantum Molecular Dynamics
- R 3
- R 3c
- R 3m
- R3
- R32
- R3c
- R3m
- README
- README
- README_pdf
- Relativistic All electron Approximations
- RT TDDFT
- Running
- Sample
- Scratch_Dir
- SELCI
- SET
- SMD Model
- Software supporting NWChem
- Solvation Models
- Start_Restart
- STOP
- Supplementary Information
- SYMMETRY Symmetry Group Input
- SYSTEM Lattice parameters for periodic systems
- System Description
- TASK
- TCE
- TITLE
- Top level
- tropt
- Tutorial Athens2018
- Tutorial Slides
- Tutorials
- UNSET
- VEM Model
- Vibration
- VSCF
- wtr_ref
- XTB
- ZCOORD Forcing internal coordinates
- ZMATRIX
- ZMATRIX Z matrix input