7.2 Uncorrelated Wave Function Methods

7.2.8 CIS Job Customization

N_FROZEN_CORE
       Controls the number of frozen core orbitals.
TYPE:
       INTEGER/STRING
DEFAULT:
       0 No frozen core orbitals.
OPTIONS:
       FC Frozen core approximation. n Freeze n core orbitals.
RECOMMENDATION:
       There is no computational advantage to using frozen core for CIS, and analytical derivatives are only available when no orbitals are frozen. It is helpful when calculating CIS(D) corrections (see Sec. 7.7).

N_FROZEN_VIRTUAL
       Controls the number of frozen virtual orbitals.
TYPE:
       INTEGER
DEFAULT:
       0 No frozen virtual orbitals.
OPTIONS:
       n Freeze n virtual orbitals.
RECOMMENDATION:
       There is no computational advantage to using frozen virtuals for CIS, and analytical derivatives are only available when no orbitals are frozen.

MAX_CIS_CYCLES
       Maximum number of CIS iterative cycles allowed.
TYPE:
       INTEGER
DEFAULT:
       30
OPTIONS:
       n User-defined number of cycles.
RECOMMENDATION:
       Default is usually sufficient.

MAX_CIS_SUBSPACE
       Maximum number of subspace vectors allowed in the CIS iterations
TYPE:
       INTEGER
DEFAULT:
       As many as required to converge all roots
OPTIONS:
       n User-defined number of subspace vectors
RECOMMENDATION:
       The default is usually appropriate, unless a large number of states are requested for a large molecule. The total memory required to store the subspace vectors is bounded above by 2nOV, where O and V represent the number of occupied and virtual orbitals, respectively. n can be reduced to save memory, at the cost of a larger number of CIS iterations. Convergence may be impaired if n is not much larger than CIS_N_ROOTS.

CIS_CONVERGENCE
       CIS is considered converged when error is less than 10-CIS_CONVERGENCE
TYPE:
       INTEGER
DEFAULT:
       6 CIS convergence threshold 10-6
OPTIONS:
       n Corresponding to 10-n
RECOMMENDATION:
       None

CIS_DYNAMIC_MEM
       Controls whether to use static or dynamic memory in CIS and TDDFT calculations.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Partly use static memory TRUE Fully use dynamic memory
RECOMMENDATION:
       The default control requires static memory (MEM_STATIC) to hold a temporary array whose minimum size is OV×CIS_N_ROOTS. For a large calculation, one has to specify a large value for MEM_STATIC, which is not recommended (see Chapter 2). Therefore, it is recommended to use dynamic memory for large calculations.

CIS_RELAXED_DENSITY
       Use the relaxed CIS density for attachment/detachment density analysis.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not use the relaxed CIS density in analysis. TRUE Use the relaxed CIS density in analysis.
RECOMMENDATION:
       None

CIS_GUESS_DISK
       Read the CIS guess from disk (previous calculation).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Create a new guess. TRUE Read the guess from disk.
RECOMMENDATION:
       Requires a guess from previous calculation.

CIS_GUESS_DISK_TYPE
       Determines the type of guesses to be read from disk
TYPE:
       INTEGER
DEFAULT:
       Nil
OPTIONS:
       0 Read triplets only 1 Read triplets and singlets 2 Read singlets only
RECOMMENDATION:
       Must be specified if CIS_GUESS_DISK is TRUE.

STS_MOM
       Control calculation of the transition moments between excited states in the CIS and TDDFT calculations (including SF-CIS and SF-DFT).
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate state-to-state transition moments. TRUE Do calculate state-to-state transition moments.
RECOMMENDATION:
       When set to true requests the state-to-state dipole transition moments for all pairs of excited states and for each excited state with the ground state.

Note:  This option is not available for SF-XCIS.

CIS_MOMENTS
       Controls calculation of excited-state (CIS or TDDFT) multipole moments.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       FALSE Do not calculate excited-state moments. TRUE Calculate moments for each excited state.
RECOMMENDATION:
       Set to TRUE if excited-state moments are desired. (This is a trivial additional calculation.) The MULTIPOLE_ORDER controls how many multipole moments are printed.