This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision |
| running_molpro [2023/02/08 15:33] – long option renamed may | running_molpro [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
|---|
| * **''-L'' $|$ ''%%--library%%'' //directory//** specifies the directory where the basis set library files (''%%LIBMOL*%%'') are found. | * **''-L'' $|$ ''%%--library%%'' //directory//** specifies the directory where the basis set library files (''%%LIBMOL*%%'') are found. |
| * **''-t'' $|$ ''%%--omp-thread-limit%%'' //n//** Specify the maximum number of OpenMP threads, as if the environment variable ''OMP_THREAD_LIMIT'' were set to //n//. | * **''-t'' $|$ ''%%--omp-thread-limit%%'' //n//** Specify the maximum number of OpenMP threads, as if the environment variable ''OMP_THREAD_LIMIT'' were set to //n//. |
| * **''%%--geometry%%''** Use this to obtain an XML output with geometry information, but without performing any electronic structure calculation (e.g. to visualise the geometry). | * **''%%--geometry%%''** Use this to obtain an XML output with geometry information, but without performing any electronic structure calculation (e.g. to visualise the geometry). Note that it needs at least one jobstep, e.g. “hf” though this jobstep will not be executed. |
| * **''%%--no-flush6%%''** Don’t flush the output, this might increase performance on some systems as the expense of being able to poll the output. | * **''%%--no-flush6%%''** Don’t flush the output, this might increase performance on some systems as the expense of being able to poll the output. |
| * **''-g'' $|$ ''%%--use-logfile%%''** Use a separate logfile for more in-depth output. | * **''-g'' $|$ ''%%--use-logfile%%''** Use a separate logfile for more in-depth output. |