mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
20 lines
374 B
PHP
20 lines
374 B
PHP
&SUBSYS
|
|
&CELL
|
|
PERIODIC XYZ
|
|
ABC 6. 6. 6.
|
|
&END CELL
|
|
&TOPOLOGY
|
|
COORD_FILE_FORMAT XYZ
|
|
COORD_FILE_NAME ${XYZFILE}
|
|
&CENTER_COORDINATES OFF
|
|
&END CENTER_COORDINATES
|
|
&END TOPOLOGY
|
|
&KIND He
|
|
BASIS_SET SZV-MOLOPT-SR-GTH
|
|
POTENTIAL GTH-PBE-q2
|
|
&END KIND
|
|
&KIND H
|
|
BASIS_SET SZV-MOLOPT-SR-GTH
|
|
POTENTIAL GTH-PBE-q1
|
|
&END KIND
|
|
&END SUBSYS
|