diff --git a/README.md b/README.md index 0a8caba..213aef7 100644 --- a/README.md +++ b/README.md @@ -28,13 +28,13 @@ source activate qtc-env ## Run QTC To run a series of quantum chemistry calculations for a water molecule (SMILES for H2O is O) with different packages ``` -python src/qtc.py -i O -k "opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem" -Q +python src/qtc.py -i O -k "opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwchem" -Q ``` To run thermochemistry calculations at the end, add `-T` ``` -python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem' -Q -T +python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwchem' -Q -T ``` If you add -J, QTC generates a JSON file containing all the results ``` -python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwhcem' -Q -T -J +python src/qtc.py -i O -k 'opt/mp2/dz/gaussian,freq/ccsd/dz/molpro,energy/ccsd(t)/adz/nwchem' -Q -T -J ```