Section BASIS

• Section used to specify a general basis set for QM calculations.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND / BASIS

• This section can be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • DEFAULT_KEYWORD

• Keyword descriptions

  SECTION_PARAMETERS
  	&BASIS {Word}
  	The type of basis set defined in this section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: Orbital

  DEFAULT_KEYWORD
  	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 Source: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt
  	This keyword can be repeated and it expects precisely one string.