ORTHOGONAL_BASIS |
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| ORTHOGONAL_BASIS
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| Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/non-orthogonal basis set.
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
STO_NG |
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| STO_NG
|
| Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.
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| This optional keyword expects an integer. Default value: 6
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ANALYTICAL_GRADIENTS |
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| ANALYTICAL_GRADIENTS
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| Nuclear Gradients are computed analytically or numerically
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
DELTA |
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| DELTA {real}
|
| Step size in finite difference force calculation
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| This optional keyword expects a real. Default value: 9.9999999999999995E-07
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INTEGRAL_SCREENING |
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| INTEGRAL_SCREENING (KDSO|KDSO-D|SLATER)
|
| Specifies the functional form for the
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| This optional keyword expects a keyword. Default value: KDSO
|
| valid keywords: KDSO : Uses the standard NDDO Klopman-Dewar-Sabelli-Ohno equation for the screening of the Coulomb interactions.
KDSO-D : Uses a modified Klopman-Dewar-Sabelli-Ohno equation, dumping the screening parameter for the Coulomb interactions.
SLATER : Uses an exponential Slater-type function for modelling the Coulomb interactions.
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PERIODIC |
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| PERIODIC (NONE|EWALD|EWALD_R3|EWALD_GKS)
|
| Specifies the type of treatment for the electrostatic long-range part in semi-empirical calculations.
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| This optional keyword expects a keyword. Default value: NONE
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| valid keywords: NONE : The long-range part is not explicitly treaten. The interaction depends uniquely on the Cutoffs used for the calculation.
EWALD : Enables the usage of Multipoles Ewald summation schemes. The short-range part is tapered according the value of RC_COULOMB.
EWALD_R3 : Enables the usage of Multipoles Ewald summation schemes together with a long-range treatment for the 1/R^3 term, deriving from the short-range component. This option is active only for K-DSO integral screening type.
EWALD_GKS : Use Ewald directly in Coulomb integral evaluation, works only with Slater screening
|
SCP |
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| SCP
|
| Perform a SCP-NDDO calculation
|
| This optional keyword expects a logical. Default value: F
|
FORCE_KDSO-D_EXCHANGE |
|
|
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| This keywords forces the usage of the KDSO-D integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|