BASIS

Section can be repeated.

Section used to specify a general basis set for QM calculations. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
DEFAULT_KEYWORD

Keyword descriptions

SECTION_PARAMETERS: string = Orbital 

Lone keyword: Orbital

Usage: Orbital

The type of basis set defined in this section. [Edit on GitHub]

DEFAULT_KEYWORD: string

Keyword can be repeated.

CP2K Basis Set Standard Format:

Element symbol  Name of the basis set  Alias names
nset (repeat the following block of lines nset times)
n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
a(1)      c(1,l,1)      c(1,l,2) ...      c(1,l,nshell(l)-1)      c(1,l,nshell(l)), l=lmin,lmax
a(2)      c(2,l,1)      c(2,l,2) ...      c(2,l,nshell(l)-1)      c(2,l,nshell(l)), l=lmin,lmax
 .         .             .                 .                       .
 .         .             .                 .                       .
 .         .             .                 .                       .
a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
a(nexp)   c(nexp,l,1)   c(nexp,l,2)   ... c(nexp,l,nshell(l)-1)   c(nexp,l,nshell(l)), l=lmin,lmax


nset     : Number of exponent sets
n        : Principle quantum number (only for orbital label printing)
lmax     : Maximum angular momentum quantum number l
lmin     : Minimum angular momentum quantum number l
nshell(l): Number of shells for angular momentum quantum number l
a        : Exponent
c        : Contraction coefficient

[Edit on GitHub]