DX |
|
|
|
| Specify the increment to be used to construct the HESSIAN with finite difference method
|
| This optional keyword expects a real. Default value: 1.0000000000000000E-02
|
NPROC_REP |
|
|
|
| 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 optional keyword expects an integer. Default value: 1
|
FULLY_PERIODIC |
|
|
|
| Avoids to clean rotations from the Hessian matrix.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
INTENSITIES |
|
|
|
| Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|