[Dataset] APOST-3D: Chemical concepts from wavefunction analysis
The APOST-3D program runs using the apost3d executable located in $APOST3D_PATH. ## Load the compiler (alternatively, load the appropriate modules) ## source /opt/intel/oneapi/setvars.sh intel64 ## Set number of threads, stacksize and limits ## export OMP_NUM_THREADS=48 export KMP_STACKSIZE=100m uli...
| Autores: | , , , , |
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| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/383444 |
| Acceso en línea: | http://hdl.handle.net/10261/383444 https://digital.csic.es/handle/10261/357256 |
| Access Level: | acceso abierto |
| Palabra clave: | http://metadata.un.org/sdg/3 Ensure healthy lives and promote well-being for all at all ages |
| Sumario: | The APOST-3D program runs using the apost3d executable located in $APOST3D_PATH. ## Load the compiler (alternatively, load the appropriate modules) ## source /opt/intel/oneapi/setvars.sh intel64 ## Set number of threads, stacksize and limits ## export OMP_NUM_THREADS=48 export KMP_STACKSIZE=100m ulimit -s unlimited ## Execute the program ## $APOST3D_PATH/apost3d name-input > name-output.apost Important: A name-input.fchk and name-input.inp files must be in the folder. A detailed description of the input file format is provided in the Documentation. |
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