6.0.1 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 $\vert$ -output outfile

specifies a different output file.

-x $\vert$ -executable executable

specifies an alternative MOLPRO executable file.

-d $\vert$ -directory directory1: directory2$\dots$

specifies a list of directories in which the program will place scratch files. For detailed discussion of optimal specification, see the installation guide.

-s $\vert$ -nobackup

disables the mechanism whereby an existing output file is saved. -backup switches it on again.

-v $\vert$ -verbose

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

-e $\vert$ -echo-procedures

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

-f $\vert$ -procedures

enables the automatic inclusion of default procedure files (the default); -noprocedures disables such inclusion.

-g $\vert$ -use-logfile

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. -nouse-logfile disables this facility, causing all output to appear in the normal output file.

-m $\vert$ -memory 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, M, G stand for $2^{10}$, $2^{20}$ and $2^{30}$.

-I $\vert$ -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.

-W $\vert$ -wavefunction-file-repository

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

-X $\vert$ -xml-output

specifies that the output file will be a well-formed XML file suitable for automatic post-processing. Important data such as input, geometries, and results are tagged, and the bulk of the normal descriptive output is wrapped as XML comments. -no-xml-output switches off this behaviour and forces a plain-text output file to be produced.

-L $\vert$ -library directory

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

-1 $\vert$ -file-1-directory directory:directory:$\ldots$

specifies the directory where the runtime file 1 will be placed, overriding -directory for this file only. -2, -3, -4, -5, -6, -7, -8 and -9 may be used similarly. Normally these options should not be given, since the program tries to use what is given in -d to optimally distribute the I/O.

There are a number of other options for tuning and system parameters, but these do not usually 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.