OPTIMIZER | |||||
OPTIMIZER {BFGS|LBFGS|CG} | |||||
Specify which method to use to perform a geometry optimization. | |||||
This optional keyword expects a keyword. Default value: BFGS | |||||
valid keywords:
| |||||
variants: MINIMIZER This keyword cites following reference: [BYRD1995] | |||||
MAX_ITER | |||||
MAX_ITER {integer} | |||||
Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers. | |||||
This optional keyword expects an integer. Default value: 200 | |||||
MAX_DR | |||||
MAX_DR {real} | |||||
Convergence criterium for the maximum geometry change between the current and the last optimizer iteration. | |||||
This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000001E-03 bohr | |||||
MAX_FORCE | |||||
MAX_FORCE {real} | |||||
Convergence criterium for the maximum force component of the current configuration. | |||||
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 4.4999999999999999E-04 bohr^-1hartree | |||||
RMS_DR | |||||
RMS_DR {real} | |||||
Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration. | |||||
This optional keyword expects a real. Default unit: [bohr], default value: 1.5000000000000000E-03 bohr | |||||
RMS_FORCE | |||||
RMS_FORCE {real} | |||||
Convergence criterium for the root mean square (RMS) force of the current configuration. | |||||
This optional keyword expects a real. Default unit: [bohr^-1hartree], default value: 2.9999999999999997E-04 bohr^-1hartree | |||||
STEP_START_VAL | |||||
step_start_val The starting step value for the SHELL_OPT module.
| This optional keyword expects an integer. Default value: 0
| |