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4.12 Summary of keywords known to the controlling program

This is a summary of all keywords presently implemented in the controlling program. Each module knows further keywords, which are described in the chapters about the individual programs. For detailed information about the use of the commands listed below, consult the following chapters.
Program control:
***
indicates start of a new calculation
MEMORY
allocates dynamic memory
PUNCH
opens a punch file
FILE
connects units to permanent files
RESTART
recovers file information
INCLUDE
includes other input files
BASIS
can be used to define default basis sets
GEOMETRY
can be used to specify the geometry
ZMAT
can be used to define the Z-matrix
PARALLEL
can be used to control parallelization
STATUS
checks status of program steps
PRINT,GPRINT
controls global print levels
THRESH,GTHRESH
controls global thresholds
DIRECT,GDIRECT
flags direct computation of integrals and for setting direct options
EXPEC,GEXPEC
controls computation of expectation values
TEXT
prints text
EXIT
stops execution
DO
controls do loops
ENDDO
end of do loops
IF
controls conditional actions
ELSEIF
controls conditional actions
ENDIF
end of IF block
GOTO
used to skip part of input and for loops over input
LABEL
no action
DATA
data set management
DELETE, ERASE
data set deletion
MATROP
performs matrix operations
GRID
Define grid
CUBE
Dump data to grid
CARTESIAN
Use cartesian basis functions
SPHERICAL
Use spherical harmonic basis functions
USER
calls user-supplied subroutine
--
last line of input
Variables:
SET
sets variables (obsolete)
SETI
sets variables or numbers to their inverse (obsolete)
SETA
sets variable arrays (obsolete)
CLEAR
clears variables
CLEARALL
clears all variables
GETVAR
recovers variables from file
SHOW
displays the values of variables
TABLE
prints tables
Wave function optimization:
INT
calls the machine default integral program. This is optional and needs not to be given.
LSINT
calls the spin-orbit integral program
SORT
calls two-electron sorting program. This is called automatically and needs not to be given
CPP
compute core polarization potential integrals
HF, RHF, HF-SCF, or RHF-SCF
calls spin-restricted Hartree-Fock program (open or closed shell)
UHF or UHF-SCF
calls spin-unrestricted Hartree-Fock program
DFT
calls the density functional program
KS, RKS
call the Kohn-Sham spin restricted density functional program
UKS
call the Kohn-Sham spin-unrestricted density functional program
MULTI, MCSCF, or CASSCF
calls MCSCF/CASSCF program
CASVB
calls the CASVB valence bond program
CI, MRCI, or CI-PRO
calls internally contracted MRCI program
MRCI-F12
calls the explicitly correlated internally contracted MRCI program
CIPT2
calls internally contracted CIPT2 program
ACPF, AQCC
calls internally contracted MR-ACPF program
CEPA
calls single-reference CEPA program (closed- or open-shell)
RS2, RS3
calls internally contracted multireference perturbation theory program
RS2-F12
calls the explicitly correlated multireference perturbation theory program
RS2C
faster program for internally contracted multireference perturbation theory
MP2
calls closed-shell MP2 program
MP3
calls closed-shell MP3 program
MP4
calls closed-shell MP4 program
CISD
calls closed-shell CISD program
CCSD
calls closed-shell coupled cluster program
BCCD
calls closed-shell Brueckner CCD program
QCI,QCSID
calls closed-shell quadratic configuration interaction program
UCCSD
calls spin-unrestricted open-shell coupled cluster program
RCCSD
calls spin-restricted open-shell coupled cluster program
FCI or FULLCI
calls determinant based full CI program
Local correlation methods:
LMP2
calls closed-shell local MP2 program
LMP3
calls closed-shell local MP3 program
LMP4
calls closed-shell local MP4 program
LCISD
calls closed-shell local CISD program
LCCSD
calls closed-shell local coupled cluster program
Explicitly correlated methods:
DF-MP2-R12
MP2-R12 program with density fitting
DF-MP2-F12
MP2-F12 program with density fitting
DF-LMP2-R12
Local MP2-R12 program with density fitting
DF-LMP2-F12
Local MP2-F12 program with density fitting
Orbital manipulation:
LOCALI
calls orbital localization program
MERGE
calls orbital manipulation program
Properties and wavefunction analysis:
POP
calls population analysis program
DMA
calls distributed multipole analysis program
PROPERTY
calls properties program
DIP
adds dipole field to $h$
QUAD
adds quadrupole field to $h$
LATTICE
read or disable lattice of point charges
Gradients and geometry optimization:
FORCES
calls gradient program
OPTG
performs automatic geometry optimization
MIN
performs energy minimization with respect to some parameters
PUT
print or write geometry to a file
HESSIAN
calculate Hessian
FREQUENCY
calculate vibrational frequencies
MASS
define atomic masses
DDR
evaluates approximate non-adiabatic coupling matrix elements

The command names for single reference coupled cluster methods QCISD, CCSD, LQCISD, LCCSD can be appended by (T) and then a perturbative correction for triple excitations will be computed (e.g., CCSD(T)).

HF, KS, MP2 and all local correlation methods can be prepended by DF- to invoke density fitting.



Next: 4.13 MOLPRO help Up: 4 GENERAL PROGRAM STRUCTURE Previous: 4.11 Selecting orbitals and   Contents   Index   PDF

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