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Next: 8.8.2 Variables recognized by Up: 8.8 Special variables Previous: 8.8 Special variables   Contents   Index   PDF


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
$2*M_S$ 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].
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
$\nabla^4$
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 $L^2$
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 $i >j \ge 1$ 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,14,3,0

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  



Next: 8.8.2 Variables recognized by Up: 8.8 Special variables Previous: 8.8 Special variables   Contents   Index   PDF

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