10.6.1 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.d0/27.2113961d0 HARTREE
KELVIN=1.d0/3.157733d5 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.d0/6.5796838999d15 HARTREE
HERTZ=1.d0/6.5796838999d15 HARTREE
ANG=1.d0/0.529177249d0 BOHR
ANGSTROM=1.d0/0.529177249d0 BOHR

TOEV=27.2113961d0 EV
TOK=3.157733d5 K
TOKELVIN=3.157733d5 K
TOCM=219474.63067d0 CM-1
TOHERTZ=6.5796838999d15 HZ
TOHZ=6.5796838999d15 HZ
TOKJ=2625.500d0 KJ/MOL
TOKJOULE=2625.500d0 KJ/MOL
TOKCAL=627.5096d0 KCAL/MOL
TOA=0.529177249d0 ANGSTROM
TOANG=0.529177249d0 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)

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

$2*M_S$ 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].

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

DELT

Delta function

DEL4

$\nabla^4$

DARWIN

Darwin term of relativistic correction

MASSV

Mass-veclocity 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 $L^2$

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 $(i-1)*(i-2)/2+j$, where $i \gt j \ge 1$ 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,3,0

the states are counted as

$i$	1	2	3	4	5	6
Symmetry	1	1	1	2	2	3
Root in Sym.	1	2	3	1	2	1