MOLPRO

4 GENERAL PROGRAM STRUCTURE 24
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.
4.13 MOLPRO help
The help command can be used to obtain a short description of commands, input parameters,
and variables. The syntax is:
HELP,set,name,[keys]
where set is either COMMAND, VARIABLE, or the name of the input set (e.g., THRESH, PRINT,
LOCAL, EOM, CFIT), and name is the name of the parameter. If name is blank, all parameters
of the set are shown. Optionally, keys can be specified to request specific information (e.g.,