From c742aa9b4fd428823f3f63b04a7d401fd8bfead8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 31 Mar 2020 14:28:45 +0200
Subject: [PATCH] Get type from CASPT2 if set is QUEST2

---
 content/multipledataset.html | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/content/multipledataset.html b/content/multipledataset.html
index 59cd70be..9f8e852e 100644
--- a/content/multipledataset.html
+++ b/content/multipledataset.html
@@ -106,10 +106,16 @@ draft: false
         const subdoi = sub.filter(d => d.DOI.string === doi)
         for (mol of uniq(subdoi.map(d => d.molecule))) {
           const submol = subdoi.filter(d => d.molecule === mol)
-          const TBE = submol.find((d) => d.method.isTBE)
-          if (TBE !== undefined) {
-            for (dat of submol.filter((d) => d !== TBE)) {
-              dat.CopyExcitationsTypeFrom(TBE)
+          const source = submol.find((d) => {
+            if (d.DOI.string==="10.1021/acs.jctc.8b01205") {
+              return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ"
+            } else {
+              return d.method.isTBE
+            }
+          })
+          if (source !== undefined) {
+            for (dat of submol.filter((d) => d !== source)) {
+              dat.CopyExcitationsTypeFrom(source)
             }
           }
         }