Revision: 21136
http://sourceforge.net/p/jmol/code/21136
Author: rkanters
Date: 2016-05-26 17:39:37 +0000 (Thu, 26 May 2016)
Log Message:
-----------
Restricted open shell calculations in Qchem output show 'RESTRICTED' in the
header for the MO coefficients. The result is that singly occupied orbital
labels would be empty and not contain the spin label it should have.
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
2016-05-25 18:57:29 UTC (rev 21135)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/QchemReader.java
2016-05-26 17:39:37 UTC (rev 21136)
@@ -593,7 +593,7 @@
*
*/
String orbitalType = getTokens()[0]; // is RESTRICTED or ALPHA
- alphaBeta = (orbitalType.equals("RESTRICTED") ? "" : "A");
+ alphaBeta = "A"; // (orbitalType.equals("RESTRICTED") ? "" : "A");
readMOs(orbitalType.equals("RESTRICTED"), alphas);
if (orbitalType.equals("ALPHA")) { // we also have BETA orbitals....
discardLinesUntilContains("BETA");
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