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)
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