MOLPRO

8 VARIABLES 53
ENERGT(1)
ENERGT(2)
ENERGT(3)
EMP2
EMP3
EMP4
METHODC
METHODT(1)
METHODT(2)
METHODT(3)
ENERGC
DFTFUN
DFTFUNS(ifun)
DFTNAME(ifun)
DFTFAC(ifun)
DFTEXFAC
PROP(istate)
PROGRAM
ITERATIONS
CPUSTEP
SYSSTEP
WALLSTEP
Total energy including perturbative triples (T) correction (set only in
CCSD(T), QCI(T)).
Total energy including perturbative triples [T] correction (set only in
CCSD(T), QCI(T)).
Total energy including perturbative triples -t correction (set only in
CCSD(T), QCI(T)).
holds MP2 energy in MPn, CCSD, BCCD, or QCISD calculations,
and RS2 energy in MRPT2 (CASPT2) calculations.
holds MP3 energy in MP3 and MP4 calculations, and RS3 energy in
MRPR3 (CASPT3) calculations.
holds MP4(SDQ) energy in MP4 calculations. The MP4(SDTQ) energy
is stored in variable ENERGY.
String variable holding name of the methods used for ENERGC, e.g.,
CCSD, BCCD, QCI.
String variable holding name of the methods used for ENERGT(1),
e.g., CCSD(T), BCCD(T), QCI(T).
String variable holding name of the methods used for ENERGT(2),
e.g., CCSD[T], BCCD[T], QCI[T].
String variable holding name of the methods used for ENERGT(3),
e.g., CCSD-T, BCCD-T, QCI-T.
Total energy excluding perturbative triples correction (set only in QCI
or CCSD with triples correction enabled).
total value of density functional in DFT or KS.
value of ifun’th component of density functional in DFT or KS.
name of ifun’th component of density functional in DFT or KS.
factor multiplying ifun’th component of density functional in DFT
or KS.
factor multiplying exact exchange in KS.
computed property for state istate. See below for the names PROP of
various properties.
last program called, as specified in the input (e.g., HF, CCSD(T),
etc.)
Number of iterations used. Set negative if no convergence or max
number of iterations reached.
User-CPU time in seconds for last program called.
System-CPU time in seconds for last program called.
Elapsed time in seconds for last program called.
The variable names for properties are the same as used on the EXPEC input cards.
OV
EKIN
POT
DELTA
Overlap
Kinetic energy
Potential
Delta function