8.8.1 Variables set by the program

A number of variables are predefined by the program. The following variables can be used to convert between atomic units and other units:

EV=1.d0/27.2113839d0 HARTREE KELVIN=1.d0/3.157747d5 HARTREE KJOULE=1.d0/2625.500d0 HARTREE KCAL=1.d0/627.5096d0 HARTREE CM=1.d0/219474.63067d0 HARTREE CM-1=1.d0/219474.63067d0 HARTREE HZ=1.d0/6.5796839207d15 HARTREE HERTZ=1.d0/6.5796839207d15 HARTREE ANG=1.d0/0.529177209d0 BOHR ANGSTROM=1.d0/0.529177209d0 BOHR TOEV=27.2113839d0 EV TOK=3.157747d5 K TOKELVIN=3.157747d5 K TOCM=219474.63067d0 CM-1 TOHERTZ=6.5796839207d15 HZ TOHZ=6.5796839207d15 HZ TOKJ=2625.500d0 KJ/MOL TOKJOULE=2625.500d0 KJ/MOL TOKCAL=627.5096d0 KCAL/MOL TOA=0.529177209d0 ANGSTROM TOANG=0.529177209d0 ANGSTROM TODEBYE=2.54158d0 DEBYE

Further variables which are set during execution of the program:

`INTYP`- defines integral program to be used. Either
`INTS`(Seward) or`INTP`(Argos). `INTDONE`- has the value
`.true.`if the integrals are done for the current geometry. `CARTESIAN`- Set to one if Cartesian basis functions are used.
`SCFDONE`- has the value
`.true.`if an SCF calculation has been done for the current geometry. `NUMVAR`- number of variables presently defined
`STATUS`- status of last step (1=no error, -1=error or no convergence)
`CHARGE`- Total charge of the molecule
`NELEC`- number of electrons in last wavefunction
`SPIN`- spin multiplicity minus one of last wavefunction
`ORBITAL`- record of last optimized orbitals (set but never used in the program)
`LASTORB`- Type of last optimized orbitals (
`RHF`,`UHF`,`UHFNAT`, or`MCSCF`. `LASTSYM`- Symmetry of wavefunction for last optimized orbitals.
`LASTSPIN`- for wavefunctions for last optimized orbitals.
`LASTNELEC`- Number of electrons in wavefunction for last optimized orbitals.
`ENERGR(istate)`- Reference energy for state
*istate*in MRCI and CCSD. `ENERGY(istate)`- last computed total energy for state
*istate*for the method specified in the input (e.g.,`HF`,`MULTI`,`CCSD(T)`, or`CCSD[T]`. `ENERGY_METHOD`- String variable holding name of the method
used for calculating
`ENERGY` `ENERGY_BASIS`- String variable holding name of the orbital
basis-set used for calculating
`ENERGY` `GEOMETRY_METHOD`- Equal to the value of
`ENERGY_METHOD`for the most recent geometry optimisation `GEOMETRY_BASIS`- Equal to the value of
`ENERGY_BASIS`for the most recent geometry optimisation `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 MRPR3 (CASPT3) calculations.
`EMP4`- holds MP4(SDQ) energy in MP4 calculations. The MP4(SDTQ) energy is stored in variable
`ENERGY`. `METHODC`- String variable holding name of the methods used for
`ENERGC`, e.g.,`CCSD, BCCD, QCI`. `METHODT(1)`- String variable holding name of the methods used for
`ENERGT(1)`, e.g.,`CCSD(T), BCCD(T), QCI(T)`. `METHODT(2)`- String variable holding name of the methods used for
`ENERGT(2)`, e.g.,`CCSD[T], BCCD[T], QCI[T]`. `METHODT(3)`- String variable holding name of the methods used for
`ENERGT(3)`, e.g.,`CCSD-T, BCCD-T, QCI-T`. `ENERGC`- Total energy excluding perturbative triples correction (set only in
`QCI`or`CCSD`with triples correction enabled). `DFTFUN`- total value of density functional in
`DFT`or`KS`. `DFTFUNS(ifun)`- value of
`ifun`'th component of density functional in`DFT`or`KS`. `DFTNAME(ifun)`- name of
`ifun`'th component of density functional in`DFT`or`KS`. `DFTFAC(ifun)`- factor multiplying
`ifun`'th component of density functional in`DFT`or`KS`. `DFTEXFAC`- factor multiplying exact exchange in
`KS`. `PROP(istate)`- computed property for state
*istate*. See below for the names`PROP`of various properties. `PROGRAM`- last program called, as specified in the input (e.g.,
`HF`,`CCSD(T)`, etc.) `ITERATIONS`- Number of iterations used. Set negative if no convergence or max number of iterations reached.
`CPUSTEP`- User-CPU time in seconds for last program called.
`SYSSTEP`- System-CPU time in seconds for last program called.
`WALLSTEP`- Elapsed time in seconds for last program called.

The variable names for properties are the same as used on the `EXPEC` input cards.

`OV`- Overlap
`EKIN`- Kinetic energy
`POT`- Potential
`DELTA`- Delta function
`DEL4``DARWIN`- Darwin term of relativistic correction
`MASSV`- Mass-velocity term of relativistic correction
`EREL`- Total relativistic correction
`DMX, DMY, DMZ`- Dipole moments
`XX, YY, ZZ, XY, XZ, XY`- Second moments
`XXX, XXY, XXZ, XYY, XYZ, XZZ, YYY, YYZ, YZZ, ZZZ`- Third moments
`QMXX, QMYY, QMZZ, QMXY, QMXZ, QMXY`- Quadrupole moments
`EFX, EFY, EFZ`- Electric field
`FGXX, FGYY, FGZZ, FGXY, FGXZ, FGXY`- Electric field gradients
`D/DX, D/DY, D/DZ`- Velocity
`LSX, LSY, LSZ`- One-electron spin-orbit
`LL`- Total angular momentum squared
`LX, LY, LZ`- Electronic angular momentum
`LXLX, LYLY, LZLZ, LXLY, LXLZ, LYLZ`- Two-electron angular momentum

By default, only the dipole moments are computed and defined. The values of other
properties are only
stored in variables if they are requested by `EXPEC` cards. If more than
one state is computed (e.g., in state-averaged MCSCF, corresponding arrays
`PROP(istate)` are returned. If properties are computed for more than
one center, the center number is appended to the name, e.g. `EFX1`, `EFX2` etc.

If transition properties are computed, their values are stored in corresponding
variables with prefix `TR`, e.g., `TRDMX, TRDMY, TRDMZ` for transition
dipole moments. If more than two states are computed, the index is
, where are state numbers. In a state-averaged
calculation, states are counted sequentially for all state symmetries.

For instance, in the following state-averaged MCSCF

`MULTI;WF,14,1,0;STATE,3;WF,14,2,0;STATE,2;WF,14,3,0`

the states are counted as

1 | 2 | 3 | 4 | 5 | 6 | ||

Symmetry | 1 | 1 | 1 | 2 | 2 | 3 | |

Root in Sym. | 1 | 2 | 3 | 1 | 2 | 1 |

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molpro@molpro.net 2018-05-19