manual   quickstart   instguide   update   basis

Next: 31.1 INTERNAL BASIS SETS Up: Users Manual Previous: 30.5 Examples   Contents   Index   PDF


31 SMILES

SMILES is a package for molecular integrals with Slater functions implemented by J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, D. Zorrilla and K.Ishida. It combines several techniques for the evaluation of the different types of integrals, a summary of which can be found in J. Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, J. Comput. Chem., 25, 1987-1994 (2004) and J. Fernandez Rico, I. Ema, R. Lopez, G. Ramirez and K. Ishida, SMILES: A package for molecular calculations with STO in Recent Advances in Computational Chemistry. Molecular Integrals over Stater Orbitals, Telhat Ozdogan and Maria Belen Ruiz eds., ISBN ...

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 --enable-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 $(AB\vert AC)$ and $(AB\vert CD)$ 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.



Subsections

Next: 31.1 INTERNAL BASIS SETS Up: Users Manual Previous: 30.5 Examples   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-12-10