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, 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.

See reference manual for further variables.

manual quickstart instguide update basis

molpro@molpro.net 2018-06-21