Logo
  • Getting Started
  • Downloads
  • 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
        • Description
        • Procedure (General - Systems - Lines 2 and 3)
        • Analysis
      • 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
      • GEO-OK
      • GEO_DAT
      • GEO_REF
        • Requirements
        • Comparing geometries
        • Improving X-ray geometries
        • Locating transition states
        • Error: “Fault detected in atom labels in a GEO_REF run”
      • GNORM
      • GRADIENTS
      • GRAPH
      • GRAPHF
    • H
      • H-PRIORITY
      • HCORE
      • HESS
      • HESSIAN
      • HTML
        • Animations
        • Requirements for displaying and editing a protein using JSmol
      • HYPERFINE
    • I
      • INDO
      • INT
      • INVERT
      • IONIZE
      • IRC
      • ISOTOPE
      • ITER
      • ITRY
      • IUPD
    • J
    • K
      • KINETIC
      • KING
    • L
      • LARGE
      • LBFGS
        • Note on use of L-BFGS with large systems, particularly proteins
        • Notes on the L-BFGS optimization method
      • LET
      • LEWIS
      • LINMIN
      • LOCAL
      • LOCATE-TS
        • Description
        • Advice on usingLOCATE-TS
        • Worked exercise in locating a transition state.
        • How  LOCATE-TS works
        • Options for LOCATE-TS
        • When Things Go Wrong
      • LOG
    • M
      • MAXCI
      • MECI
      • MERS
      • METAL
        • When adding hydrogen atoms using `ADD-H <ADD-H.html>`__
        • In Lewis structures for MOZYME calculations
      • MICROS
      • MINI
      • MINMEP
      • MMOK
      • MNDO
      • MNDOD
      • MODE
      • MOLDAT
      • MOLSYM
      • MOPAC
      • MOZYME
        • Notes, warnings and cautions concerning MOZYME calculations
        • Memory considerations:
        • Limitations of MOZYME
        • In some cases, the MOZYME SCF solution is incorrect
        • Recommended use of MOZYME
        • Examplex of calculations involving proteins
      • MRCI
      • MS
      • MULLIK
    • 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
      • QMMM
      • Introduction
        • Format of MOL.IN
      • Example
      • Use of MOPAC standard output AUX file
      • Applications, computational cost and accuracy
      • Additional technical details
      • QPMEP
      • QUARTET
      • QUINTET
    • 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
      • X-PRIORITY
      • XENO
        • For non-standard residues and hetero groups
      • XYZ
    • Y
    • Z
      • Z
  • Frequently Asked Questions
  • Forum & Support
  • Accuracy & Reference Data
  • Theory & Methodology
  • Background & History
  • Bibliography
  • API Documentation
  • Scientific Impact
    • 2021
MOPAC
  • »
  • Keywords »
  • C
  • View page source

Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

C¶

  • C.A.S.
  • C.I.
  • C.I.D.
  • CAMP
  • CARTAB
  • CHAINS
  • CHARGE
  • CHARGES
  • CHARST
  • CHECK
  • CIS
  • CISD
  • CISDT
  • COMPARE
    • Description
    • Procedure (General - Systems - Lines 2 and 3)
      • General
      • Systems
      • Other keywords used
      • Lines 2 and 3
    • Analysis
  • COMPFG
  • COSCCH
  • COSWRT
  • CUTOFF
    • CUTOF1=n.nn
    • CUTOF2=n.nn
  • CUTOFP
  • CUTOFS
  • CVB
    • Special case of O-O bonds.
    • Intermediates in Enzyme Mechanisms
  • CYCLES
Next Previous

© Copyright 2021, The Molecular Sciences Software Institute, James Stewart.

Built with Sphinx using a theme provided by Read the Docs.