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Update README.md #18

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6 changes: 3 additions & 3 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -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
```