*schema input composite single required # definition of the calculation result composite single required # results of the calculation *end *input molecule composite single required # topology of the molecular system aobasis composite array required # atomic orbital basis set descriptions *end *result execution composite single required # information about the run operators composite single optional # matrix representations of operators wavefunctions composite single optional # results for each wave function that was optimized hamiltonian composite single optional # results from hamiltonian transformations *end *molecule n_atoms integer single required # number of atoms in the systems geometry real array required # xyz-coordinates for each atom nuc_charge real array required # nuclear charges for each atom symbols string array required # atomic symbol for each atom *end *aobasis aobasis_id integer single required # unique identifier of the aobasis (we may use multiple basis sets in one calculation) n_ao integer single required # dimension of this ao-basis n_shells integer single required # number of shells in this basis set angular integer single required # use (1) Cartesian or (2) spherical functions center real array required # for each shell: coordinates of basis function center orbmom integer array required # for each shell: angular momentum (s=0, p=1, d=2, etc.) n_prim integer array required # for each shell: number of primitive functions n_cont integer array required # for each shell: number of contracted functions exponents real array required # exponential parameters of the Gaussian primitive functions (1-d array of length sum(n_prim)) contractions real array required # contraction coefficients for the contracted Gaussian functions (length sum(n_prim *_n_cont), stored as 1-d array) *end *mobasis mobasis_id integer single required # unique identifier of the mobasis (we may use multiple sets of MO coefficients) n_basis integer single required # size of the basis to which the MO coefficients refer (usually identical to n_ao in the aobasis definition) n_mo integer single required # dimension of the mo-basis (number of orbitals) n_po integer single optional # for 4-component calculation: number of "positronic" orbitals (n_po < n_mo) nz integer single required # algebra that is used for the coefficients (1:real, 2: complex, 4:quaternion) n_fsym integer single required # number of fermion irreps used to block the MO coefficients (1 for no inversion, 2 for inversion) orbitals real array required # mo-coefficients that define the mo's in the given basis eigenvalues real array required # for each molecular orbital: orbital energy occupations real array optional # for each molecular orbital: orbital occupation (1.0 fully occupied, 0.0 empty) shell_id integer array optional # for each molecular orbital: shell (-1: closed, 0: virtual, 1: open shell #1, 2: open shell #2, etc.) symmetry integer array optional # symmetry labels (example: 1 3 for fermion irrep gerade, boson irrep 3) aobasis_id integer single optional # pointer to the explicit definition of the aobasis in which these MOs are expressed orbitals_C1 real array optional # mo-coefficients that define the mo's in the given basis converted to C1 format eigenvalues_C1 real array optional # for each molecular orbital: orbital energy ordered in C1 format occupations_C1 real array optional # for each molecular orbital: orbital occupation (1.0 fully occupied, 0.0 empty) ordered in C1 format shell_id_C1 integer array optional # for each molecular orbital: shell (-1: closed, 0: virtual, 1: open shell #1, 2: open shell #2, etc.), C1 order *end *execution dirac_hash integer single optional # version of DIRAC used to run this calculation status integer single required # 0: not started, 1: running, 2: completed start_date string single optional # day the calculation was started start_time string single optional # time the calculation was started end_time string single optional # time the last information was written end_date string single optional # date the last information was written *end *operators ao_matrices composite single optional # AO representations of operators mo_matrices composite single optional # MO representations of operators *end *wavefunctions scf composite single optional # results for Hartree-Fock and KS-DFT type wave functions mbpt composite single optional # results for Many-Body Perturbation Theory *end *hamiltonian x2c composite single optional # matrices defining or resulting from the X2C transformation *end *ao_matrices aobasis_dim integer single optional # dimension of the matrix representations (should become required when checking routines are improved) operator_name real single generic # matrix representation of operator_name (operator_name is a string of arbitrary length) aobasis_id integer single optional # pointer to the explicit definition of the aobasis *end *mo_matrices mobasis_dim integer single optional # dimension of the matrix representations (should become required when checking routines are improved) nz integer single optional # algebra that is used for the matrices (1:real, 2: complex, 4:quaternion) method string single optional # method used to obtain these MO representations (e.g. CCSD for a CCSD density matrix) operator_name real single generic # matrix representation of operator_name (operator_name is a string of length 8) mobasis_id integer single optional # pointer to the explicit definition of the mobasis *end *scf hamiltonian string single optional # Hamiltonian used to produce final SCF wave function xc_functional string single optional # for DFT the XC-functional description. Omitted implies Hartree-Fock energy real single required # energy of the SCF wave function mobasis composite single required # molecular orbitals obtained in this calculation convergence real array optional # convergence information for this wave function (energy and coefficient convergence) *end *mbpt method string single required # Descriptive string of the method used, e.g. MP2 energy real single required # total MBPT energy e_corr real single required # correlation energy mobasis composite single optional # recanonized natural orbitals *end *x2c method string single optional # Descriptive string of the method used, e.g. molecular X2C ao_matrices composite single optional # AO representations of operators *end