7.13.12 Job Control Options for RASCI2

RAS_N_ROOTS
       Sets the number of RAS-CI roots to be computed.
TYPE:
       INTEGER
DEFAULT:
       None
OPTIONS:
       $n$ $n>0$ Compute $n$ RAS-CI states
RECOMMENDATION:
       None. Only works with RASCI2

RAS_ACT_OCC
       Sets the number of occupied orbitals to enter the RAS active space.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       $n$ user defined integer
RECOMMENDATION:
       None. Only works with RASCI2

RAS_ACT_VIR
       Sets the number of virtual orbitals to enter the RAS active space.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       $n$ user defined integer
RECOMMENDATION:
       None. Only works with RASCI2.

RAS_ACT_DIFF
       Sets the number of $\alpha$ versus $\beta$ electrons and therefore controls the level of excitations used in calculations.
TYPE:
       Integer
DEFAULT:
       None
OPTIONS:
       1 odd number of electrons or cations 0 even number of electrons $-1$ anions $n$ triggers RAS2-SF at DDCI level of excitations $n=-451$ and $n=-452$ triggers restart mechanism that restores the last best guess for each state to the number of states requested
RECOMMENDATION:
       Set to 0 would be appropriate for most singlet systems. Only works with RASCI2.

RAS_CALC_SOC
       Controls whether to calculate the SOC constants for RAS2 jobs only.
TYPE:
       Integer/Logical
DEFAULT:
       False
OPTIONS:
       False Do not perform the SOC calculation. True Perform the SOC calculation.
RECOMMENDATION:
       This $rem variable is used to control the spin-orbit coupling (SOC) analysis section.

MOLDEN_FORMAT
       Sets the output format of NTOs in RASCI2 SOC analysis to MolDen format.
TYPE:
       Logical
DEFAULT:
       False
OPTIONS:
       True Append MolDen input file at the end of the Q-Chem output file.
RECOMMENDATION:
       Currently, SOC-NTO analysis in RASCI2 only works with MolDen. Other visualization tools are not supported at the moment. Please see the Visualizing Orbitals Using MolDen section for more information.

NTO_PAIRS
       Controls the writing of hole/particle NTO pairs for SOC transitions calculated within the RASCI2 SOC analysis section.
TYPE:
       Integer
DEFAULT:
       0
OPTIONS:
       $N$ Write $N$ NTO pairs per SOC transition.
RECOMMENDATION:
       If activated ($N>0$), a minimum of two NTO pairs will be printed for each transition. Increase the value of $N$ if additional NTOs are desired. See Section 7.15.3 for information on visualizing NTOs.

RAS_PCM_INIT
       Triggers state-specific PCM solvation within RAS-SF.
TYPE:
       LOGICAL
DEFAULT:
       FALSE no solvation (vacuum boundary conditions)
OPTIONS:
       TRUE include solvation
RECOMMENDATION:
       This triggers the nonequilibrium version of state-specific solvation. Additional keywords are necessary for the equilibrium version.