Section Core

Information about frozen core orbitals and the Slater-type exponential functions used to describe them.

nrcset

The number of STO function sets to describe the frozen core orbitals in the calculation. The array is sized (0:llqcor,1:ntyp). llqcor is the maximum l-value in core orbitals (3), ntyp is the number of non-dummy atom types.

nrcorb

An array (0:llqcor, 1:ntyp) specifying the number of frozen core orbitals per l-value and per non-dummy atom type.

ncset

The total number of core expansion STO function sets, not counting copies on all atoms, and not counting the Cartesian polynomials (1 value per p-set, et cetera)

ncorpt

Index array: 1 + cumulative number of core expansion sets up to, but not including, the indexed atom type. The array runs from 1 to ntyp+1

nqcor

Main quantum numbers for the core expansion sets

lqcor

Angular momentum quantum numbers for the core expansion sets.

alfcor

Exponential decay factors for the core expansion sets.

cornrm

Normalization factors for the core expansion sets.

ncos

Total number of core expansion functions, counting all copies on different atoms of each atom type, and counting all Cartesian polynomials.

nccpt

Index array: 1 + cumulative number of core orbitals, counting all copies on different atoms and all Cartesian (sub) functions.

ncptr

Similar, but applying to the STO core expansion functions.

ccor

All core expansion coefficients, which express the core orbitals in the core expansion functions. The array stores the expansion coefficient sequence for each core orbital shell (not for each Cartesian sub function) and only one sequence per orbital per atom type (no duplication for the different atoms of the atom type).

npos

An index array. For each atom type: the index where its data are stored on the TAPE12 core data file. npos(k) may be zero if no data for atom type #k are available on TAPE12.

kcos

The total number of core expansion functions, like ncos, but now counting only the truly independent functions. For instance: 5 functions per d-set, while in ncos there are 6 functions per d-set. The s-type combination in the 6-membered d-set is in the calculation projected out and does not represent a degree of freedom.

s

The (kcos,kcos) overlap matrix of the core expansion functions. Note that, since the dimension is (kcos,kcos), the s-type combination has been eliminated, and likewise for the 3 p-type functions in each f-set.

idfcor

Integer that indicates whether or not the core set contains d- and/or f-type functions. 1=yes, 0=no

nd

Total number of d-type core orbital sets (not counting the Cartesian sub functions)

nf

Total number of f-type core orbital sets (not counting the Cartesian sub functions)

ndorb

An array running over the d-type core orbital sets (loop over atom types, loop over atoms, loop over core orbitals with l=2). It gives for each the index of the orbital (the first of the Cartesian subset) in the overall list of all core orbitals in the molecule (including the spurious s-type functions in the d-sets, and so on)

nforb

Similar as ndorb, but now for the f-type core orbitals.

cmat

Overlap matrix between core-orbitals (ncos, counting all Cartesian functions including the s-type function in each d-set, et cetera), and the basis functions. In the list of basis functions, all core functions (the auxiliary orthogonalization functions) come before all true valence basis functions, see array NPRTA.