10.11 Linear-Scaling Computation of Electric Properties

10.11.2 Job Control for the MOProp Module

(May 16, 2021)

The MOProp module is invoked by specifying a job number using the MOPROP $rem variable. In addition to electric properties, this module can also compute NMR chemical shifts (MOPROP = NMR); this functionality is described in Section 10.12.

MOPROP
       Specifies the job number for MOProp module.
TYPE:
       STRING
DEFAULT:
       0 Do not run the MOProp module.
OPTIONS:
       NMR NMR chemical shielding tensors. STATIC_POLAR Static polarizability. ISSC Indirect nuclear spin–spin coupling tensors. DYN_POLAR Dynamic polarizability. HYPERPOL First hyperpolarizability using Wigner’s 2n+1 rule.
RECOMMENDATION:
       None

MOPROP_PERTNUM
       Set the number of perturbed densities that will to be treated together.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 All at once. n Treat the perturbed densities batch-wise.
RECOMMENDATION:
       Use the default. For large systems, limiting this number may be required to avoid memory exhaustion.

MOPROP_CONV_1ST
       Sets the convergence criteria for CPSCF and 1st order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n<10 Convergence threshold set to 10-n.
RECOMMENDATION:
       None

MOPROP_CONV_2ND
       Sets the convergence criterion for second-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       6
OPTIONS:
       n<10 Convergence threshold set to 10-n.
RECOMMENDATION:
       None

MOPROP_MAXITER_1ST
       The maximum number of iterations for CPSCF and first-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n Set maximum number of iterations to n.
RECOMMENDATION:
       Use the default.

MOPROP_MAXITER_2ND
       The maximum number of iterations for second-order TDSCF.
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       n Set maximum number of iterations to n.
RECOMMENDATION:
       Use the default.

MOPROP_ISSC_PRINT_REDUCED
       Specifies whether the isotope-independent reduced coupling tensor 𝐊 should be printed in addition to the isotope-dependent 𝐉-tensor when calculating indirect nuclear spin-spin couplings.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not print 𝐊. TRUE Print 𝐊.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_FC
       Specifies whether to skip the calculation of the Fermi contact contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate Fermi contact contribution. TRUE Skip Fermi contact contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_SD
       Specifies whether to skip the calculation of the spin-dipole contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate spin-dipole contribution. TRUE Skip spin-dipole contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_PSO
       Specifies whether to skip the calculation of the paramagnetic spin-orbit contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate paramagnetic spin-orbit contribution. TRUE Skip paramagnetic spin-orbit contribution.
RECOMMENDATION:
       None

MOPROP_ISSC_SKIP_DSO
       Specifies whether to skip the calculation of the diamagnetic spin-orbit contribution to the indirect nuclear spin-spin coupling tensor.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Calculate diamagnetic spin-orbit contribution. TRUE Skip diamagnetic spin-orbit contribution.
RECOMMENDATION:
       None

MOPROP_DIIS
       Controls the use of Pulay’s DIIS in solving the CPSCF equations.
TYPE:
       INTEGER
DEFAULT:
       5
OPTIONS:
       0 Turn off DIIS. 5 Turn on DIIS.
RECOMMENDATION:
       None

MOPROP_DIIS_DIM_SS
       Specified the DIIS subspace dimension.
TYPE:
       INTEGER
DEFAULT:
       20
OPTIONS:
       0 No DIIS. n Use a subspace of dimension n.
RECOMMENDATION:
       None

SAVE_LAST_GPX
       Save the last 𝐆[𝐏x] when calculating dynamic polarizabilities in order to call the MOProp code in a second run, via MOPROP = 104 (which is otherwise the same as MOPROP = HYPERPOL).
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 False 1 True
RECOMMENDATION:
       None

MOPROP_RESTART
       Specifies the option for restarting MOProp calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Not a restart calculation. 1 Restart from a previous calculation using the same scratch directory.
RECOMMENDATION:
       Need to also include "SCF_GUESS READ" and "SKIP_SCFMAN TRUE" to ensure the same set of MOs.