MOLPRO

2 RUNNING MOLPRO 2
of directories on each available scratch file system (cf. section
A.3.3).
-o | --output outfile specifies a different output file.
-x | --executable executable specifies an alternative MOLPRO executable file.
-d | --directory directory1:directory2... specifies a list of directories in which the program
will place scratch files. For detailed discussion of optimal
specification, see the installation guide.
--backup nfile
enables the saving of previous output files, up to a maximum of
nfile. If nfile is omitted, it defaults to infinity. The names of the
backup files are constructed by appending _ and a sequence number
to the output file name, and both regular and xml-format files
are processed, together with any log file.
-a | --append-backup Previous output files are concatenated by appending, instead of
being kept separate.
--directory-backup
Backup files are stored in a single separate subdirectory, named
datafile.d, with subdirectories 01, 02, .... --directory-backup
and --append-backup are mutually exclusive, and switching
one of them on will force the other to be switched off.
--backup-directory dir In the case of --directory-backup, use dir as the location
of backup files instead of the default.
-s | --nobackup disables the mechanism whereby an existing output file is saved.
-v | --verbose causes the procedure to echo debugging information; --noverbose
selects quiet operation (default).
-k key where key is the licence key. This is normally not necessary since
the key should be installed globally when installing MOLPRO.
-m specifies the working memory to be assigned to the program, in 8-
byte words. The memory may also be given in units of 1000 words
by appending the letter k to the value, or in units of 1000000 with
the key m, or 10 9 with g. K, M, G stand for 2 10 , 2 20 and 2 30 .
-I | --main-file-repository directory specifies the directory where the permanent copy
of any integral file (file 1) resides. This may be a pathname which
is absolute or relative to the current directory (e.g., ’.’ would
specify the current directory). Normally, the -I directory should
be equal to the -d working directory to avoid copying of large integral
files, since after completion of the job the file will be copied
to the directory given after -I. On some main frames, the scratch
directory is erased automatically after a job has terminated, and
in such cases a different -I directory, e.g., $HOME/int, can be
specified (environment variables will be expanded at run time). In
view of the large integral file sizes, this should be used with care,
however. Note that in parallel runs with more than 1 processor the
integral file will never be copied, and cannot be restarted.
-W | --wavefunction-file-repository directory is similar to --main-file-repository
except that it refers to the directory for the wavefunction files (2,3
and 4). This determines the destination of permanent wavefunction
(dump) files used for storing information like orbitals or CIvectors
etc. These files are essential for restarting a job. As explained
for the integral files above, permanent wavefunction files