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20 lines
373 B
PHP
20 lines
373 B
PHP
&SUBSYS
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&CELL
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PERIODIC XYZ
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ABC 6. 6. 6.
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&END CELL
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&TOPOLOGY
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COORD_FILE_FORMAT XYZ
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COORD_FILE_NAME ${XYZFILE}
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&CENTER_COORDINATES ON
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&END CENTER_COORDINATES
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&END TOPOLOGY
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&KIND He
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BASIS_SET SZV-MOLOPT-SR-GTH
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POTENTIAL GTH-PBE-q2
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&END KIND
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&KIND H
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BASIS_SET SZV-MOLOPT-SR-GTH
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POTENTIAL GTH-PBE-q1
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&END KIND
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&END SUBSYS
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