Cosine basis function
Keyword: COSINE
Description: The function , where
Required keywords
Keyword | Type | Description |
---|---|---|
GVECTOR | section | A list of the vectors this function represents. |
Optional keywords
None
Cubic spline representation of an atomic orbital
Keyword: AOSPLINE
Description: This function represents Several different representations of the spherical harmonics are available.
Keyword | |
---|---|
S | 1 |
P | |
5D | |
6D | |
7F_crystal | |
7F | |
10F | |
9G | |
15G |
One of GAMESS or SPLINE is required.
Required keywords
Keyword | Type | Description |
---|---|---|
GAMESS | section | A Gaussian basis set in roughly GAMESS format, although any of the spherical harmonic keywords from the description can be used. |
SPLINE | section | Fit to a 1-D spline multiplied by spherical harmonics. The first value in the section should be one of the spherical harmonics, followed by x,y pairs in atomic units. |
Optional keywords
Keyword | Type | Default | Description |
---|---|---|---|
CUSP | float | none | For a SPLINE input, enforce a cusp at r=0 with the derivative given. For example, for H, CUSP should be -1, for Ne -10, etc. |
ZERO_DERIVATIVE | flag | False | For a GAMESS input, strictly enforces derivative at r=0 (i.e. cusp) to be zero. To be used when electron-nucleus cusp conditions on all-electron atoms are treated in the Jastrow factor |
SPACING | float | 0.02 | For GAMESS input. Spacing with which the independent variable is discretized. The default value is a safe choice for pseudoatoms, heavier all-electron atoms might require reduced value corresponding to a finer grid. |
NORENORMALIZE | flag | False | Do not renormalize the basis functions |
CUTOFF | float | infinity | Forces a smooth cutoff at a specified distance. Otherwise, a safe cutoff is calculated automatically. |
NORMTYPE | string | GAMESSNORM | Specify the normalization type. GAMESSNORM or CRYSTAL |
Cutoff cusp function
Keyword: CUTOFF_CUSP
Description: The function , where , , is the curvature, and c is the cusp. can be optimized.
Required keywords
Keyword | Type | Description |
---|---|---|
CUSP | float | The value of c |
GAMMA | float | The value of |
RCUT | float | The value of |
Optional keywords
None
Polynomial Pade function
Keyword: POLYPADE
Description: Set of functions of the form where and
This creates a set of monotonically functions that have zero derivative and value equal to 1 at r=0, as well as zero derivative and zero value at . can be optimized and sets the longest distance function.
Required keywords
Keyword | Type | Description |
---|---|---|
NFUNC | integer | The number of functions. |
BETA | float | The value of |
RCUT | float | The value of |
Optional keywords
None