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 |

molpro@molpro.net 2020-04-18