MOLPRO 2002
A complete system of ab initio programs for molecular electronic structure calculations with an emphasis is on highly
accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI,
coupled cluster and associated methods.
Running Molpro 2002:
chmsgi - you will need to add the following alias to your .tcshrc file
alias molpro /chem/Molpro/molpro2002.6/bin/molpro
k2 - you will need to add the following alias to your .tcshrc file
alias molpro /usr/local/lms/Molpro/molpro2002.6/bin/molpro
cosmos - you will need to have the following in your job file:
#!/bin/bash
#
#PBS -l walltime=5:00:00,mem=1925mb,ncpus=2
cd $PBS_O_WORKDIR
module purge
module load intel-9.0-20050912
module load mkl-7.2.008
molpro_root=/usr/local/lms/Molpro/molpro2002.6/bin;export molpro_root
mpirun -np 2 $molpro_root/molpro -n n -d $TMPDIR -I $TMPDIR -W $PBS_O_WORKDIR \
-m 240m -o filename.out filename.in
module list >> $PBS_O_WORKDIR/filename.out
exit
Basic molpro flags:
molpro [options] [datafile]
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 | --output outfile
specifies a different output file.
-x | --executableexecutable
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.
-s | --nobackup
disables the mechanism whereby an existing output file is saved. --backup switches it on again.
-v | --verbose
causes the procedure to echo debugging information; --noverbose selects quiet operation (default).
-e | --echo-procedures
causes the contents of the default procedure files to be echoed at run time. --noecho-procedures selects quiet operation (default).
-f | --procedures
enables the automatic inclusion of default procedure files (the default); --noprocedures disables such inclusion.
-g | --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 | --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 with g. K, B, G stand for , and .
-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.
-W | --wavefunction-file-repository
is similar to --wavefunction-file-repository except that it refers to the directory for the wavefunction files (2,3 and 4).
-L | --library directory
specifies the directory where the basis set library files (LIBMOL*) are found.
-1 | --file-1-directory directory:directory:
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 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.
