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MAX_DR {REAL} | |
Convergence criterium for the maximum geometry change between the current and the last optimizer iteration. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 3.00000000E-03 | |
Default unit: [bohr] |
MAX_FORCE {REAL} | |
Convergence criterium for the maximum force component of the current configuration. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 4.50000000E-04 | |
Default unit: [bohr^-1hartree] |
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 cannot be repeated and it expects precisely one integer. | |
Default value: 200 |
OPTIMIZER {BFGS|LBFGS|CG} | |
Specify which method to use to perform a geometry optimization. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: BFGS | |
List of valid keywords:
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Alias names for this keyword: MINIMIZER | |
This keyword cites the following reference: [BYRD1995] |
RMS_DR {REAL} | |
Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.50000000E-03 | |
Default unit: [bohr] |
RMS_FORCE {REAL} | |
Convergence criterium for the root mean square (RMS) force of the current configuration. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 3.00000000E-04 | |
Default unit: [bohr^-1hartree] |
STEP_START_VAL <INTEGER> | |
The starting step value for the SHELL_OPT module. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 0 |
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