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Dalton: Difference between revisions
→Usage
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(→Usage) |
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Here is an example: | Here is an example: | ||
* Dalton input file: <code>dft_rspexci_nosym.dal</code> | * Dalton input file: <code>dft_rspexci_nosym.dal</code> (see Examples below) | ||
* Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> | * Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> (see Examples below) | ||
* To use the atomic basis set installed with the program, supply the option <code>-b ${BASLIB}</code>. | * To use the atomic basis set installed with the program, supply the option <code>-b ${BASLIB}</code>. | ||
* The number of processes can be set using a command line option or an environment variable: | * The number of processes can be set using a command line option or an environment variable: | ||