echo $0he default is often bash. If it is not, then type "bash" (followed by pressing the "Enter" key).
nwchemin a terminal window followed by a return. NWChem will give an error message because you didn't give it an input file.
mkdir -p /tmp/$USERBecause of the -p the command will not give an error message if the directory also exists. To check use
ls -l /tmpOf course you may put the mkdir command in your $HOME/.bashrc.
cd /tmp/$USER mkdir -p job1 cd job1 # now create the input file here, etc (see below)(Everything after the "#" is just a comment that is ignored by bash)
cd # without argument this brings you to $HOME cd QuantumChemistry mkdir -p job1 cd job1 rsync -avz /tmp/$USER/job1 .Note: the "-a" flag means "archive", the "v" is for "verbose" (i.e., you'll get some information on what rsync is doing), and the "z" means compress the data during the copy. The latter is not essential.
pwd # show path to current directory cd # to go to $HOME touch .bashrc # creates an empty file if .bashrc does not yet exist cat /vol/cursus/QuantumChemistry/setup/.bashrc >> .bashrc # this appends the fileIf you opted for the elaborate alternative above (copying .bashrc, etc.) the following might also work. Your prompt should display your current working directory. After changing to a new directory you may go to the previous by type
b # b = go backand go forward with
f # f = forward, i.e., undo "b"To see your file sorted with most recent first use
l # alias for "ls -lt"The rm is changed by an alias such that
rm some_filewill move some_file to $HOME/waste, rather than deleting it. To actually remove a file use
\rm some_file # you will get /bin/rm and not the alias
cd cd QuantumChemistry mkdir jobH2O cd jobH2O
START title "Single point SCF energy calculation for H2O in 3-21G basis" geometry zmatrix O H1 1 ROH H2 1 ROH 2 AHOH variables ROH 1.0 AHOH 109 end end basis * library 3-21G end task scf
nwchem job1.nw > job1.outRead the output file job1.out, try to understand the information of the basis set.
ls -l job1.*The information from the input file and results are stored in the database file job1.db
cp job1.nw job2.nw
task scf optimizeThis instructs NWChem to optimize the geometry.
geometry units au symmetry C2v O 0.00000000 0.00000000 0.00000000 H 0.00000000 1.43042809 -1.10715266 H 0.00000000 -1.43042809 -1.10715266 end