13.6 Variables

Results and other values can be stored in variables for use at a later stage of the calculations. Variables can simply be set in the input as

name=value

Variables can also be one-dimensional arrays, in which case the format is

name=[value1,value2,value3,...]

The current dimension of such an array is #name.

MOLPRO stores certain results in variables with predefined names. The most important ones are

ORBITAL

Record in which last computed orbitals are stored

ENERGR(istate)

Reference energy for state istate in MRCI and CCSD.

ENERGY(istate)

last computed total energy for state istate.

ENERGC

Total energy excluding perturbative triples correction
(set only in the CCSD/QCI program).

ENERGD(istate)

Total energy for state istate including Davidson correction
(set only in CI).

ENERGP(istate)

Total energy for state istate including Pople correction
(set only in CI).

ENERGT(1)

Total energy including perturbative triples (T) correction
(set only in CCSD(T), QCI(T)).

ENERGT(2)

Total energy including perturbative triples [T] correction
(set only in CCSD(T), QCI(T)).

ENERGT(3)

Total energy including perturbative triples -t correction
(set only in CCSD(T), QCI(T)).

EMP2

holds MP2 energy in MPn, CCSD, BCCD, or QCISD calculations, and RS2 energy in MRPT2 (CASPT2) calculations.

EMP3

holds MP3 energy in MP3 and MP4 calculations, and RS3 energy in MRPT3 (CASPT3) calculations.

EMP4

holds MP4(SDQ) energy in MP4 calculations. The MP4(SDTQ) energy is stored in variable ENERGY.

STATUS

status of last step (1=no error, -1=error or no convergence)

See reference manual for further variables.