[Jmol-commits] SF.net SVN: jmol:[20422] trunk/Jmol/src/org/jmol/adapter/readers/quantum/ GenNBOReader.java

[<ha...@us...>]

Revision: 20422
          http://sourceforge.net/p/jmol/code/20422
Author:   hansonr
Date:     2015-03-31 22:34:43 +0000 (Tue, 31 Mar 2015)
Log Message:
-----------
comment about PNBO vs NBO

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java

Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java	2015-03-31 13:03:13 UTC (rev 20421)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java	2015-03-31 22:34:43 UTC (rev 20422)
@@ -193,6 +193,10 @@
     // for .nbo only
     if (line.indexOf("SECOND ORDER PERTURBATION THEORY ANALYSIS") >= 0
         && !orbitalsRead) {
+      // Frank Weinhold suggests that NBO/.37 is not the best choice for a default.
+      // PNBOs (pre-NBOs) are not orthogonalized and so "look better." But we are already
+      // reading NBOs, and they are fine as well. I'd rather not change this
+      // default and risk changes in PNGJ files already saved. 
       nboType = "NBO";
       String data = getFileData(".37");
       if (data == null)

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.