MOLPRO

28 SMILES 202
This code is not included in binary versions of Molpro, and by default the code is not included
when building from source code; one should use the -slater configure option to enable compilation
of the code.
The SMILES module is invoked by the intyp=’SLATER’ card. Name for ancillary files
generated by the package can be supplied by SLFILES= filename. Default name is ’slscratch’.
Three-center two-electron integrals of types (AB|AC) and (AB|CD) are computed by means of
Gaussian expansions (STO-nG). The default length of the expansions is 9 (STO-9G). However,
integrals obtained with STO-9G expansions may have not sufficient accuracy for post-HF calculations,
specially with high quality basis sets. In these cases, the length of the expansions
can be changed setting the variable NGSSTO= number of gaussians. Though a maximum of
NGSSTO=30 is allowed, the lengths of the expansions actually available in the package depend
on the (n,l) quantum numbers. If an expansion not included is required, the program takes the
largest currently available.
Program limitations: In the current version, a maximum of 511 basis functions is allowed, and
contracted functions cannot be used.
28.1 INTERNAL BASIS SETS
The following internal basis sets are available.
Table 13: Internal basis sets in SMILES
Atoms
Basis set H-He Li-Be B-Ne Na-Ar
VB1 [3,1] [5,1] [5,3,1] —
CVB1 [3,1] [6,2] [6,4,1] —
FVB1 [3,2,1] [5,3,1,1] [5,4,2,1] —
ZVB1 [3,1] [4,3,1] [4,3,1] [6,5,1]
VB2 [4,2,1] [6,2,1] [6,4,2,1] —
CVB2 [4,2,1] [7,3,2] [7,5,3,1] —
ZVB2 [4,2,1] [5,4,2,1] [5,4,2,1] [7,6,2,1]
VB3 [5,3,2,1] [7,3,2,1] [7,5,3,2,1] —
CVB3 [5,3,2,1] [8,4,3,2] [8,6,4,3,1] —
ZVB3 [5,3,2,1] [6,5,3,2,1] [6,5,3,2,1] [8,7,3,2,1]
28.2 EXTERNAL BASIS SETS
External basis sets can be supplied in a file that must be located in the working directory. Each
record will contain the following data (free format):
I N L EXP NG
where:
I: atom type index (integer)
N: principal quantum number (integer)
L: angular quantum number (integer)
EXP: exponent (double precision)
NG: number of gaussians for the (AB|AC) and (AB|CB) integrals (integer)