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19.3 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 total MP4(SDTQ) energy is stored in variable ENERGY.
ZPE
Zero-point energy in cm$^{-1}$, set by the FREQUENCIES program.
HTOTAL
Total enthalpy at normal conditions (in a.u.), set by the FREQUENCIES program. This includes the zero-point energy.
GTOTAL
Total free energy at normal conditions (in a.u.), set by the FREQUENCIES program. This includes the zero-point energy.
DMX,DMY,DMZ
Dipole moments (when computed).
STATUS
status of last step (1=no error, -1=error or no convergence)

Variables in CCSD(T)-F12 and LCCSD(T)-F12 calculations:

ENERGC(1)
LCCSD-F12a energy
ENERGC(2)
LCCSD-F12b energy
ENERGY(1)
LCCSD(T)-F12a energy
ENERGY(2)
LCCSD(T)-F12b energy
EF12
F12 contribution to energy MP2-F12. In CCSD(T)-F12 and LCCSD(T)-F12 calculations the MP2-F12 energy can be obtained as EMP2+EF12.

Variables for unit conversions. Multiplying a variable in atomic units by these variables yields:

TOANG:
distance in Å.
TOKJ:
energy in kJ.
TOKCAL:
energy in kcal.
TOEV:
energy in eV.
TOCM:
energy in cm$^{-1}$.

See reference manual for further variables.


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molpro@molpro.net 2017-12-11