From 4f1a2273c138d2c7973945831493a5cb725a35cd Mon Sep 17 00:00:00 2001
From: Chrinide <7123439+chrinide@users.noreply.github.com>
Date: Thu, 1 Oct 2020 07:47:20 +0800
Subject: [PATCH] Update README.md

"nwhcem" should be "nwchem"
---
 README.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

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
 ```