Performs density-fitted orbital-optimized MPn and CC computations and conventional MPn computations.
Maximum number of vectors used in amplitude DIIS
- Type: integer
- Default: 6
Minimum number of vectors used in amplitude DIIS
- Type: integer
- Default: 2
Maximum number of iterations to determine the amplitudes
- Type: integer
- Default: 50
CEPA opposite-spin scaling value from SCS-CCSD
- Type: double
- Default: 1.27
CEPA Spin-opposite scaling (SOS) value
- Type: double
- Default: 1.3
CEPA same-spin scaling value from SCS-CCSD
- Type: double
- Default: 1.13
CEPA type such as CEPA0, CEPA1 etc. currently we have only CEPA0.
- Type: string
- Possible Values: CEPA(0)
- Default: CEPA(0)
tolerance for Cholesky decomposition of the ERI tensor
- Type: conv double
- Default: 1.0e-4
The algorithm that used for 4 index MO TEIs.
- Type: string
- Possible Values: DIRECT, DISK
- Default: DIRECT
Do apply level shifting?
- Type: boolean
- Default: true
Do perform spin-component-scaled OMP2 (SCS-OMP2)? In all computation, SCS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SCS-OMP2, one needs to set ‘DO_SCS’ to true
- Type: boolean
- Default: false
Do perform spin-opposite-scaled OMP2 (SOS-OMP2)? In all computation, SOS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SOS-OMP2, one needs to set ‘DO_SOS’ to true
- Type: boolean
- Default: false
Scaling value for 3rd order energy correction (S. Grimme, Vol. 24, pp. 1529, J. Comput. Chem.)
- Type: double
- Default: 0.25
Do compute virtual orbital energies based on extended Koopmans’ theorem?
- Type: boolean
- Default: false
Do compute occupied orbital energies based on extended Koopmans’ theorem?
- Type: boolean
- Default: false
Convergence criterion for energy. See Table Post-SCF Convergence for default convergence criteria for different calculation types.
- Type: conv double
- Default: 1e-6
Type of the MO Hessian matrix
- Type: string
- Possible Values: APPROX_DIAG, APPROX_DIAG_EKT, APPROX_DIAG_HF, HF
- Default: HF
Level shift to aid convergence
- Type: double
- Default: 0.02
The solver will be used for simultaneous linear equations.
- Type: string
- Possible Values: CDGESV, FLIN, POPLE
- Default: CDGESV
Convergence criterion for maximum orbital gradient
- Type: conv double
- Default: 1e-3
Number of vectors used in orbital DIIS
- Type: integer
- Default: 6
Maximum number of iterations to determine the orbitals
- Type: integer
- Default: 50
Maximum step size in orbital-optimization procedure
- Type: double
- Default: 0.5
The algorithm that used to handle mp2 amplitudes. The DIRECT option means compute amplitudes on the fly whenever they are necessary.
- Type: string
- Possible Values: DIRECT, CONV
- Default: DIRECT
MP2 opposite-spin scaling value
- Type: double
- Default: 6.0/5.0
MP2 Spin-opposite scaling (SOS) value
- Type: double
- Default: 1.3
Spin-opposite scaling (SOS) value for optimized-MP2 orbitals
- Type: double
- Default: 1.2
MP2 same-spin scaling value
- Type: double
- Default: 1.0/3.0
Do print OCC orbital energies?
- Type: boolean
- Default: false
The orbital optimization algorithm. Presently Quasy Newton-Raphson algorithm avaliable with several Hessian options.
- Type: string
- Possible Values: QNR
- Default: QNR
The algorithm will be used for solving the orbital-response equations. The LINEQ option create the MO Hessian and solve the simultaneous linear equations with method choosen by the LINEQ_SOLVER option. The PCG option does not create the MO Hessian explicitly, instead it solves the simultaneous equations iteratively with the preconditioned conjugate gradient method.
- Type: string
- Possible Values: PCG, LINEQ
- Default: PCG
The algorithm for orthogonalization of MOs
- Type: string
- Possible Values: GS, MGS
- Default: MGS
Type of PCG beta parameter (Fletcher-Reeves or Polak-Ribiere).
- Type: string
- Possible Values: FLETCHER_REEVES, POLAK_RIBIERE
- Default: FLETCHER_REEVES
Convergence criterion for residual vector of preconditioned conjugate gradient method.
- Type: conv double
- Default: 1e-6
Maximum number of preconditioned conjugate gradient iterations.
- Type: integer
- Default: 50
Do read 3-index integrals from SCF files?
- Type: boolean
- Default: true
Do use regularized denominators?
- Type: boolean
- Default: false
Convergence criterion for RMS orbital gradient. Default adjusts depending on E_CONVERGENCE
- Type: conv double
- Default: 1e-6
Convergence criterion for amplitudes (residuals).
- Type: conv double
- Default: 1e-5