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| DX {Real} | |
| Specify the increment to be used to construct the HESSIAN with finite difference method | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-02 | |
| Default unit: [bohr] |
| FULLY_PERIODIC {Logical} | |
| Avoids to clean rotations from the Hessian matrix. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| INTENSITIES {Logical} | |
| Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| NPROC_REP {Integer} | |
| Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 1 |
| PROC_DIST_TYPE {Keyword} | |
| Specify the topology of the mapping of processors into replicas. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: BLOCKED | |
List of valid keywords:
|
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