Gaussian 03 Online ManualLast update: 2 October 2006 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||

## Obsolete KeywordsThe following options from early revisions of -
**Int=NoSchwartz**(default behavior changed; replaced by**Schwartz**option) **Int=NoVFMM****Int=JigGrid**
The following table lists obsolete keywords used by previous versions
of
## Obsolete UtilityThe
cubegen utility.
ForceCart: Write forces in Cartesian
coordinates. : Write the electric field properties (in Cartesian coordinates).
EField : Write the intermediate structures from an optimization
in internal coords. OptInt : Write the intermediate structures from an optimization
in Cartesian coords. OptCart : Write the basis set data (exponents, coefficients, etc.).
Basis : Write the Molecular orbitals. MO : Write separate α and β components (default=total
density). Spin : If densities are requested, use the natural orbital
representation (the default is the density lower triangle). UseNO : Write the SCF density. SCFDensity : Write the generalized density for the current
method. CurrentDensity : Write all available densities. AllDensities : Write the transition density between the ground
and current state. CurrTrans : Write the transition densities between the ground
and all excited states. GroundTrans : Write all trans. densities involving GroundCurrTrans either
ground or current state. : Write all transition densities. AllTrans : Write the CI-Singles 1PDM for the current state.
CurrEx1PDM : Write all CI-Singles 1PDMs. AllEx1PDM
## Description of CubeThe By
default, Note that only one of the available
quantities can be evaluated within any one job step. Save the checkpoint file
(using
Alternatively, The options
The files created by Note that ## INPUT FORMATWhen the user elects
to provide it, the grid information is read from the input stream. The first line-required
for all
If N If the
See the examples section for sample input files. ## OUTPUT FILE FORMATSAll values in the cube file are in atomic units, regardless of the input units. Using the default input to For density and potential grids, unformatted files have
one row per record (i.e., The norm of the density
gradient and the Laplacian are also scalar (i.e., one value per point), and are
written out in the same manner. Density+gradient grids are similar, but with two
writes for each row (of lengths For example, for a density cube, the output file looks like this: NAtoms, X-Origin, Y-Origin, Z-Origin N1, X1, Y1, Z1 Note that a separate write is used for each record. For molecular orbital output, NMO, (MO(I),I=1,NMO) If ## READING CUBE FILES WITH FORTRAN PROGRAMSIf
one wishes to read the values of the density, Laplacian, or potential back into
an array dimensioned X( Do 10 I1 = 1, N1 Do 10 I2 = 1, N2 Read(n,'(6E13.5)') (X(I3,I2,I1),I3=1,N3) 10 Continue where If
the origin is (X
The
output is similar if the gradient or gradient and Laplacian of the charge density
are also requested, except that in these cases there are two or three records,
respectively, written for each pair of I Do 10 I1 = 1, N1 Do 10 I2 = 1, N2 Read(n,'(6F13.5)') (D(I3,I2,I1),I3=1,N3) Read(n,'(6F13.5)') ((G(IXYZ,I3,I2,I1),IXYZ=1,3), I3=1,N3) 10 Continue where again ## GRID-RELATED OPTIONS
## CUBE CONTENTS OPTIONS
#n rhf/6-31g* 5d scf=tight cube=(orbitals) test HOMO and LUMO in default cube 0,1 O H,1,R2 F,1,R3,2,A3 Variables: R2=0.96 R3=1.42 A3=109.47122063 orbitals.cube homo lumo The following cube file
illustrates the method for defining your own cube via # rhf/6-31g* 5d scf=tight cube=(density,cards) test Density cube with user-defined cube 0,1 O H,1,R2 F,1,R3,2,A3 Variables: R2=0.96 R3=1.42 A3=109.47122063 density.cube -51 -2.0 -2.0 -1.0 40 0.1 0.0 0.0 40 0.0 0.1 0.0 20 0.0 0.0 0.1 ## Description of MassageThe The The standard basis functions are assigned to atoms before
Calculations with massaged basis set data cannot generate archive entries,
and do not take advantage of molecular symmetry. Some of this functionality of
## INPUT
where
Note that this keyword is not affected by the setting
of the
# RHF/6-31G(d) Massage Test Water with point charges 0 1 O -0.464 0.177 0.0 H -0.464 1.137 0.0 H 0.441 -0.143 0.0 0 ch 2.0 1.0 1.0 1.0 0 ch 2.5 1.0 -1.0 1.0
# RQCISD(Full)/D95 Freq=Numer Massage Test H2O Frequencies at QCISD(Full)/DZP 0 1 O H 1 R H 1 R 2 A R=0.961882 A=104.612551 1 D 0.85 2 P 1.0 3 P 1.0
# b3lyp/3-21G** nosymm scf=tight test HBr + H2O manual counterpoise calculation, H2O removed 0 1 H 0.685176 -0.004924 -0.026973 Br -0.771917 0.000050 0.001967 O-Bq 2.536864 -0.000136 -0.051401 H-Bq 3.015128 0.789231 0.184042 H-Bq 3.021888 -0.784986 0.185282 |