The order of the individual components can vary between use cases. gau2grid can produce any resulting order that a user requires. The C
version of the code must be compiled to a given order. The currently supported orders are as follows.
gau2grid currently supports both the cca
and molden
orders. The number of components per angular momentum can be computed as:
The cca
order iterates over the upper triangular hyper diagonal and has the following pattern:
S
(ℓ = 0): 1P
(ℓ = 1):X
,Y
,Z
D
(ℓ = 2):XX
,XY
,XZ
,YY
,YZ
,ZZ
F
(ℓ = 3):XXX
,XXY
,XXZ
,XYY
,XYZ
,XZZ
,YYY
,YYZ
,YZZ
,ZZZ
The molden
order is primarily found in a Molden format and only has a determined values for 0 ≤ ℓ < 4.
S
(ℓ = 0): 1P
(ℓ = 1):X
,Y
,Z
D
(ℓ = 2):XX
,YY
,ZZ
,XY
,XZ
,YZ
F
(ℓ = 3):XXX
,YYY
,ZZZ
,XYY
,XXY
,XXZ
,XZZ
,YZZ
,YYZ
,XYZ
gau2grid currently supports both the CCA
and gaussian
orders. The numnber of components per angular momentum can be computed as:
An industry standard order known as the Common Component Architecture:
S
(ℓ = 0): Y00P
(ℓ = 1): Y1 − 1, Y10, Y1 + 1,D
(ℓ = 2): Y2 − 2, Y2 − 1, Y20, Y2 + 1, Y2 + 2
The gaussian
order as used by the Gaussian program:
S
(ℓ = 0): Y00P
(ℓ = 1): Y10, Y1 + 1, Y1 − 1,D
(ℓ = 2): Y20, Y2 + 1, Y2 − 1, Y2 + 2, Y2 − 2