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Getting Started
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Use Cases & Examples
Keywords
- #
  - ++
  - 0SCF
  - 1ELECTRON
  - 1SCF
- A
  - A0
  - ADD-H
    - Recommended usage
    - Detecting faults in hydrogenation
  - AIGIN
  - AIGOUT
  - ALLBONDS
  - ALLVEC
  - ALT_A
  - AM1
  - ANGSTROMS
  - AUTOSYM
  - AUX
- B
  - BANANA
  - BAR
  - BCC
  - BFGS
  - BIGCYCLES
  - BIRADICAL
  - BONDS
  - BZ
- C
  - C.A.S.
  - C.I.
  - C.I.D.
  - CAMP
  - CARTAB
  - CHAINS
  - CHARGE
  - CHARGES
  - CHARST
  - CHECK
  - CIS
  - CISD
  - CISDT
  - COMPARE
  - COMPFG
  - COSCCH
  - COSWRT
  - CUTOFF
    - CUTOF1=n.nn
    - CUTOF2=n.nn
  - CUTOFP
  - CUTOFS
  - CVB
    - Special case of O-O bonds.
    - Intermediates in Enzyme Mechanisms
  - CYCLES
- D
  - DAMP
  - DATA
  - DCART
  - DDMAX
  - DDMIN
  - DEBUG
  - DEBUGPULAY
  - DENOUT
  - DENOUTF
  - DENSITY
    - Excited state density matrices
  - DERI1
  - DERI2
  - DERITR
  - DERIV
  - DERNVO
  - DFORCE
  - DFP
  - DIPOLE
  - DISEX
  - DISP
  - DMAX
  - DOUBLET
  - DRC
  - DUMP
- E
  - ECHO
  - EF
  - EIGEN
  - EIGS
  - ENPART
  - EPS
  - ESP
  - ESPGRID
  - ESR
  - EXCITED
  - EXTERNAL
    - INDO/S parameters
    - Global parameters
- F
  - FIELD
  - FILL
  - FLEPO
  - FMAT
  - FOCK
  - FORCE
    - FORCETS
  - FORCETS
    - FORCETS
  - FREQCY
- G
- H
- I
  - INDO
  - INT
  - INVERT
  - IONIZE
  - IRC
  - ISOTOPE
  - ITER
  - ITRY
  - IUPD
- J
- K
  - KINETIC
  - KING
- L
- M
- N
  - N**2
  - NLLSQ
  - NOANCI
  - NOCOMMENTS
  - NOLOG
  - NOMM
  - NONET
  - NONR
  - NOOPT
  - NOREOR
  - NORESEQ
  - NOSWAP
  - NOSYM
  - NOSYM
  - NOTHIEL
  - NOTXT
  - NOXYZ
  - NSPA
  - NSURF
- O
  - OCTET
  - OLDCAV
  - OLDENS
  - OLDFPC
  - OLDGEO
  - OMIN
  - OPEN
  - OPT, OPT-X
  - OPT, OPT-X
  - OUTPUT
- P
  - P
  - PDB=(text)
  - PDB=(text)
  - PDBOUT
  - PECI
  - PI
  - PKA
  - PL
    - Definition of PLS for conventional SCF calculations
    - Definition of PLS for MOZYME calculations
  - PM3
  - PM6
  - PM6-D3
  - PM6-D3H4
  - PM6-D3H4X
  - PM6-DH+
  - PM6-DH2
  - PM6-DH2X
  - PM7
  - PM7-TS
  - PMEP
  - PMEPR
  - POINT
  - POINT1
  - POINT2
  - POLAR
    - Examples of POLAR keyword
  - POTWRT
  - POWSQ
  - PRECISE
  - P=n.nn
  - PRNT
  - PRTCHAR
  - PRTINT
  - PRTMEP
  - PRTXYZ
  - PULAY
- Q
- R
  - RABBIT
  - RAMA
  - RAPID
  - RE-LOCAL
  - RECALC
  - RELSCF
  - REORTH
  - RESEQ
    - Compliance with PDB conventions
  - RESIDUES
    - RESIDUES0 - preserves the original atom labels
  - RESTART
  - RHF
  - RM1
  - RMAX
  - RMIN
  - ROOT
  - RSCAL
  - RSOLV
- S
  - SADDLE
  - SCALE
  - SCFCRT
  - SCINCR
  - SEPTET
  - SETPI
    - Worked example of Guanine anion
  - SETUP
    - Limitations on SETUP names
    - Use in recursive jobs (Example)
  - SEXTET
  - SHIFT
  - The SHUT command
  - SIGMA
  - SINGLET
  - SITE
    - Use of SITE to:
  - SLOG
  - SLOPE
  - SMOOTH
  - SNAP
  - SPARKLE
    - “f” Orbitals
  - SPIN
  - START_RES
  - STATIC
  - STEP
  - STEP1
  - STEP2
  - STO3G
  - SUPER
  - SYBYL
  - SYMAVG
  - SYMMETRY
  - SYMOIR
  - SYMTRZ
- T
  - T
  - T-PRIORITY
  - TDIP
  - THERMO
  - TIMES
  - TRANS
  - TRIPLET
  - TS
- U
  - UHF
- V
  - VDW
  - VDWM
  - VECTORS
  - VELOCITY
- W
  - WILLIAMS
  - WRTCI
  - WRTCONF
- X
- Y
- Z
  - Z
Frequently Asked Questions
Forum & Support
Accuracy & Reference Data
Theory & Methodology
Background & History
Bibliography
API Documentation
Scientific Impact
- 2021

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