| OPT block/namelist for Geometry Optimization parameters |
|
Use is made of the Restricted Second Order (RSO) model, which is an improved version of
the Newton-Raphson (NR) optimization procedure. The model takes a step on a hyperboundary surface,
if the NR-step is larger than trust radius.
|
| Parameter |
Description |
Default value |
| ALPHA |
Value of parameter to in/decrease trust radius within RSO-model |
1.01 |
| HESSCOM |
Initial value for diagonal element of Hessian for translations |
1.0 |
| HESSFLX |
Initial value for diagonal element of Hessian for flexibles |
1.0 |
| NOROT |
Parameter to indicate whether to optimize rotational part
| 0 |
: |
Optimize rotational part |
| 1 |
: |
Do not optimize rotational part |
|
0 |
| NOTRANS |
Parameter to indicate whether to optimize translational part
| 0 |
: |
Optimize translational part |
| 1 |
: |
Do not optimize translational part |
|
0 |
| NPUNFRQ |
Write 'iteration'-file every NPUNFRQ steps |
1 |
| NPRINT |
Write output every NPRINT steps |
10 |
| NRSTEPS |
Maximum number of optimization steps |
100 |
| TRUST |
Initial trust radius for RSO-model (a.u.) |
0.5 |
| TSTEP |
Time step (fs) to be used for optimization of rotational part. |
1.0 |
