Update README

dupuislab · Jan 29, 2020 · 4eacd34 · 4eacd34
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diff --git a/ET_CP2K/README.md b/ET_CP2K/README.md
@@ -1,12 +1,12 @@
 ### VAB Calculation
 
-Refer to the paper for detailed summary on the results for molecular and periodic systems. <sup>[1]</sup>  
+Refer to the paper for a detailed summary on the calculation method and results for molecular and periodic systems. <sup>[1]</sup>  
 
-Testcases in this folder show how to setup and run VAB calculation. All the parameters are set as per our knowledge. If further fine tuning is needed for any system please do so and report back the improvements if you can.
+Testcases in this folder show how to setup and run VAB calculation. All the parameters are set to optimal as per our knowledge. If further fine tuning is needed for any system please do so and report back the improvements if you can.
 The procedure followed is <br />
 1. Initial and final charged states are obtained by elongating the bonds around the required site by around 0.15 A and optimizing the geometry within a specific level of theory (HF or DFT or others).<br />
 2. Geometries are interpolated between these two states and electronic coupling is calcuated at the halfway point.<br />
-3. For most of the runs wavefunctions of already optimized initial and final states are used as initial guess to wherever possible.<br />
+3. Wherever possible wavefunctions of already optimized initial and final states are used as initial guess.<br />
 
  Input section needs to be specified as follows:<br />
 Hartree Fock options are a replication of Guidon et al.'s HF section from CP2K manual https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html
@@ -33,3 +33,6 @@ Hartree Fock options are a replication of Guidon et al.'s HF section from CP2K m
         ...
     &END
 
+References:
+
+1. PK Behara, M Dupuis, Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling, Phys. Chem. Chem. Phys., 2020, Advance Article.(https://dx.doi.org/10.1039/C9CP05133C)
diff --git a/MOA_CP2K/README.md b/MOA_CP2K/README.md
@@ -1,6 +1,6 @@
 # MOA-CP2K
 
-Maximal Orbital Analysis (MOA) for better interpretation of electronic interactions based on Dupuis et al.'s, work is available.
+Maximal Orbital Analysis (MOA) for better interpretation of electronic interactions based on Dupuis et al.'s work <sup> [1] </sup> is available.
 
 Testcases for few molecular systems are in this folder. More test cases will be added soon. Input section is as follows:<br />
 
@@ -20,4 +20,6 @@ Testcases for few molecular systems are in this folder. More test cases will be
          &END MOA
     &END PROPERTIES
 
+References:
 
+1.    Michel Dupuis, Meghana Nallapu, Journal of Computational Chemistry 2019, 40, 39–50
diff --git a/README.md b/README.md
@@ -71,4 +71,3 @@ References:
 2.    Abbas Farazdel, Michel Dupuis, Enrico Clementi, and Ari Aviram Journal of the American Chemical Society 1990 112 (11), 4206-4214 DOI: 10.1021/ja00167a016
 3.    Michel Dupuis, Meghana Nallapu, Journal of Computational Chemistry 2019, 40, 39–50
 
-P.S. Code in some files is unchanged but some comments are added for my understanding, they may show up in git changes
Original file line number	Diff line number	Diff line change
Expand Up		@@ -71,4 +71,3 @@ References:
		2. Abbas Farazdel, Michel Dupuis, Enrico Clementi, and Ari Aviram Journal of the American Chemical Society 1990 112 (11), 4206-4214 DOI: 10.1021/ja00167a016
		3. Michel Dupuis, Meghana Nallapu, Journal of Computational Chemistry 2019, 40, 39–50

		P.S. Code in some files is unchanged but some comments are added for my understanding, they may show up in git changes