BASIS
Section can be repeated.
Section used to specify a general basis set for QM calculations. [Edit on GitHub]
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: string
Default: Orbital
Lone keyword: Orbital
Usage: Orbital
Description: The type of basis set defined in this section. [Edit on GitHub]
DEFAULT_KEYWORD
Type: string
Repeatable: yes
Description: 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