Revision: 21081
http://sourceforge.net/p/jmol/code/21081
Author: rkanters
Date: 2016-05-03 19:05:21 +0000 (Tue, 03 May 2016)
Log Message:
-----------
I had not anticipated the EOM transition output section that also contains the
'Total energy' string...
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/QchemReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/QchemReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/QchemReader.java
2016-05-02 03:55:42 UTC (rev 21080)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/QchemReader.java
2016-05-03 19:05:21 UTC (rev 21081)
@@ -97,10 +97,11 @@
moData = null; // no MO data for this structure
return true;
}
- if (line.indexOf("Total energy")>=0
- || line.indexOf("total energy")>= 0
+ if (line.indexOf("Total energy") >= 0
+ || line.indexOf("total energy") >= 0
|| line.indexOf("Energy is") >=0 ){
- readEnergy();
+ if (line.indexOf("Excitation") == -1) readEnergy(); // Don't do
excitation energies
+ return true;
}
if (line.indexOf("Requested basis set is") >= 0) {
readCalculationType();
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