6.1.1 Options

Most options are not required, since sensible system defaults are usually set. Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO, or in the files ./molpro.rc, $HOME/.molprorc, and molpro.rc in the system directory.

-o outfile

specifies a different output file.

-x executable

specifies an alternative MOLPRO executable file.

-d directory

specifies the directory in which the program is to be run. The default is installation dependent, and is usually a scratch directory.

-s

disables the mechanism whereby an existing output file is saved.

+v, -v

-v causes the procedure to echo debugging information; +v selects quiet operation (default).

+e, -e

-e causes the contents of the default procedure files to be echoed at run time. +e selects quiet operation (default).

+f, -f

enable and disable respectively the automatic inclusion of default procedure files.

+g, -g

-g causes some long parts of the program output, for example during geometry optimizations and finite-difference frequency calculations, to be diverted to an auxiliary output file whose name is derived from the output file by replacing its suffix (usually .out) by .log. +g disables this facility, causing all output to appear in the normal output file.

-m memory

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, B, G stand for $2^10$, $2^20$ and $2^30$.

-I 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.

-W

is similar to -I except that it refers to the directory for the wavefunction files (2,3 and 4).

-L directory

specifies the directory where the basis set library files (LIBMOL*) are found.

-1 directory:directory:$\ldots$

specifies the directory where the runtime file 1 will be placed, overriding -d for this file only. -2, -3, -4, -5, -6, -7, -8 and -9 may be used similarly. If multiple directories, separated by colons, are given, this constitutes a request for file striping, which is implemented only in certain machine versions of MOLPRO. At present, this mechanism must not be used for files which are explicitly named in the data file; it is only for unnamed temporary files.

There are a number of other options for tuning and system parameters, but these do not concern the general user.

It is not usually necessary to specify any of these options; the defaults are installation dependent and can be found in the system configuration file molpro.rc in the same directory as the molpro command itself.