Differences
This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
smiles [2022/08/16 14:15] – external edit 127.0.0.1 | smiles [2024/01/08 13:24] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 1: | Line 1: | ||
+ | ====== SMILES (Molecular integrals with Slater functions) ====== | ||
+ | |||
+ | 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, [[https:// | ||
+ | |||
+ | 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 '' | ||
+ | |||
+ | The SMILES module is invoked by the '' | ||
+ | |||
+ | 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, | ||
+ | |||
+ | Program limitations: | ||
+ | |||
+ | ===== INTERNAL BASIS SETS ===== | ||
+ | |||
+ | The following internal basis sets are available. | ||
+ | |||
+ | ^ Internal basis sets in SMILES | ||
+ | ^ Basis set ^ H-He ^ Li-Be ^ B-Ne ^ Na-Ar ^ | ||
+ | | VB1 | ||
+ | | CVB1 | [3,1] | | ||
+ | | FVB1 | | ||
+ | | ZVB1 | [3,1] | [4, | ||
+ | | VB2 | ||
+ | | CVB2 | | ||
+ | | ZVB2 | | ||
+ | | VB3 | ||
+ | | CVB3 | [5, | ||
+ | | ZVB3 | [5, | ||
+ | |||
+ | |||
+ | ===== 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) | ||
+ | |||
+ | Atom type index is used to establish the correspondence between the basis functions and the centers (atoms). All records having the same value of I will define the basis set for all the atoms of the corresponding type. | ||
+ | |||
+ | Example: | ||
+ | |||
+ | For a calculation on the CO$_2$ molecule with the following geometry data: | ||
+ | |||
+ | < | ||
+ | Geometry={ | ||
+ | 3 | ||
+ | |||
+ | C1, 0.000000000000E+00, | ||
+ | O2, 0.000000000000E+00, | ||
+ | O3, 0.000000000000E+00, | ||
+ | } | ||
+ | </ | ||
+ | Clementi and Roetti’s Single Zeta basis set could be supplied in an external file like: | ||
+ | |||
+ | < | ||
+ | 1 | ||
+ | 1 | ||
+ | 1 | ||
+ | 2 | ||
+ | 2 | ||
+ | 2 | ||
+ | </ | ||
+ | The first three records define the basis set for atoms of the first type (carbon in this example), and the following three, the basis set for atoms of the second type (oxygen). | ||
+ | |||
+ | NG is mandatory even in case of diatomics, though gaussian expansions will not be used, the value of NG being irrelevant in this case. | ||
+ | |||
+ | ===== Example ===== | ||
+ | |||
+ | Example using internal basis set for H$_2$O. | ||
+ | |||
+ | <code - examples/ | ||
+ | if(.not.modul_slater.or.NPROC_MPP.gt.1) then | ||
+ | exit | ||
+ | end if | ||
+ | |||
+ | geomtyp=zmat | ||
+ | geometry={ | ||
+ | o; | ||
+ | } | ||
+ | r=0.96 ang | ||
+ | theta=102 | ||
+ | |||
+ | intyp=' | ||
+ | basis=VB1 | ||
+ | |||
+ | hf | ||
+ | ccsd(t) | ||
+ | multi | ||
+ | mrci | ||
+ | </ | ||