ATOMIC_NUMBER |
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| Specify the atomic number
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| This optional keyword expects an integer. Default value: 1
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ELEMENT |
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| ELEMENT char
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| Specify the element to be calculated
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| This optional keyword expects a word. Default value: H
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RUN_TYPE |
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| RUN_TYPE ENERGY
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| Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]
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| This optional keyword expects a keyword. Default value: ENERGY
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| valid keywords: NONE, ENERGY, BASIS_OPTIMIZATION, PSEUDOPOTENTIAL_OPTIMIZATION |
COULOMB_INTEGRALS |
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| COULOMB_INTEGRALS analytic
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| Method to calculate Coulomb integrals
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| This optional keyword expects a keyword. Default value: NUMERIC
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| valid keywords: ANALYTIC, SEMI_ANALYTIC, NUMERIC |
EXCHANGE_INTEGRALS |
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| COULOMB_INTEGRALS analytic
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| Method to calculate Exchange integrals
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| This optional keyword expects a keyword. Default value: NUMERIC
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| valid keywords: ANALYTIC, SEMI_ANALYTIC, NUMERIC |
CORE |
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| CORE 1s2 ... or CORE [Ne]
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| Specifies the core electrons for a pseudopotential
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| This required keyword expects a list of words |
ELECTRON_CONFIGURATION |
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| ELECTRON_CONFIGURATION [Ne] 3s2 ...
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| Specifies the electron configuration
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| This required keyword expects a list of words, and may repeat |
MAX_ANGULAR_MOMENTUM |
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| MAX_ANGULAR_MOMENTUM 3
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| Specifies the largest angular momentum calculated [0-3]
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| This optional keyword expects an integer. Default value: 3
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CALCULATE_STATES |
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| CALCULATE_STATES 5 5 5 3
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| Specifies the number of states calculated per l value
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| This optional keyword expects a list of integers. Default value: 0
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