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EPS_GRAD_OCC {Real} | |
Convergence criterion for creating the MAO basis for the occupied density matrix. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-007 |
EPS_GRAD_VIRT {Real} | |
Convergence criterion for creating the MAO basis for the occupied density matrix. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-007 |
MAO_OCC {Integer} ... | |
Specifies the number of MAOs per atom kind for the scaled occupied density matrix. The first MAO number corresponds to the first atom kind. If MAO_OCC is not specified, no MAOs are done for the occupied density matrix. | |
This keyword cannot be repeated and it expects a list of integers. | |
Default value: -1 |
MAO_VIRT {Integer} ... | |
Specifies the number of MAOs per atom kind for the scaled virtual density matrix. The first MAO number corresponds to the first atom kind. If MAO_OCC is not specified, no MAOs are done for the virtual density matrix. | |
This keyword cannot be repeated and it expects a list of integers. | |
Default value: -1 |
MAX_ITER_OCC {Integer} | |
Number of MAO iterations for the MAO basis for the occupied density matrix. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 200 |
MAX_ITER_VIRT {Integer} | |
Number of MAO iterations for the MAO basis for the virtual density matrix. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 200 |
OPTIMIZE_SCALED_OCC_DM {Logical} | |
If switched on, the MAOs are optimized to a scaled occupied density matrix. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. | |
Alias names for this keyword: OPT_SC_DM_OCC |
OPTIMIZE_SCALED_VIRT_DM {Logical} | |
If switched on, the MAOs are optimized to a scaled virtual density matrix. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. | |
Alias names for this keyword: OPT_SC_DM_VIRT |
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