Activity for Jmol
-
Bob Hanson modified a comment on ticket #634
Indeed. The presence of G orbitals causes the MO coefficient pointer to go awry. The problem was a simple error in logic in MOCalculation.java. This is fixed for Jmol 16.3.37/38. for a preview release Jmol.jar, see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/test/jmol-jar/
-
Indeed. The presence of G orbitals causes the MO coefficient pointer to go awry. The problem was a simple error in logic in MOCalculation.java. This is fixed for Jmol 16.32.37/38. for a preview release Jmol.jar, see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/test/jmol-jar/
-
Indeed. The presence of G orbitals causes the MO coefficient pointer to go awry. This is fixed for Jmol 16.32.37/38. for a preview release Jmol.jar, see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/test/jmol-jar/
-
bug fix: MO calculation fails when G orbitals are present
-
Jmol.___JmolVersion="16.3.37" // (legacy) also 16.3.38 (swingJS)
-
Marco Foscato created ticket #634
v14 vs. v16: Inconsistent orbials visualization from Molden file
-
-
override
-
Jmol.___JmolVersion="16.3.37" // (legacy) also 16.3.38 (swingJS)
-
Jmol released /Jmol/Version 16.3/Jmol 16.3.35/JmolDataD.jar
-
-
-
-
-
-
Jmol.___JmolVersion="16.3.35" // (legacy) also 16.3.36 (swingJS)
-
Jmol 16.3.35
-
closing this issue if no further response. On Tue, Aug 26, 2025 at 10:11 PM Bob Hanson hansonr@users.sourceforge.net wrote: ... of NBO files. On Tue, Aug 26, 2025, 9:05 PM Robert Hanson hansonr@stolaf.edu wrote: PS. Please send the full set of no files. At least include 31. On Tue, Aug 26, 2025, 6:31 PM Bob Hanson hansonr@users.sourceforge.net wrote: The -2147483648 error is indicating that the file was found, but its format was different from what was expected. nbo files #37 are reading correctly...
-
test jsmol.zip for AH
-
PS. Please send the full set of no files. At least include 31. On Tue, Aug 26, 2025, 6:31 PM Bob Hanson hansonr@users.sourceforge.net wrote: The -2147483648 error is indicating that the file was found, but its format was different from what was expected. nbo files #37 are reading correctly for our test set. Please attach the file in a response to this message so we can see what might be the issue. Probably a simple fix. Q: What is the source version of ORCA you are using? This might be something...
-
... of NBO files. On Tue, Aug 26, 2025, 9:05 PM Robert Hanson hansonr@stolaf.edu wrote: PS. Please send the full set of no files. At least include 31. On Tue, Aug 26, 2025, 6:31 PM Bob Hanson hansonr@users.sourceforge.net wrote: The -2147483648 error is indicating that the file was found, but its format was different from what was expected. nbo files #37 are reading correctly for our test set. Please attach the file in a response to this message so we can see what might be the issue. Probably a simple...
-
The -2147483648 error is indicating that the file was found, but its format was different from what was expected. nbo files #37 are reading correctly for our test set. Please attach the file in a response to this message so we can see what might be the issue. Probably a simple fix. Q: What is the source version of ORCA you are using? This might be something you will need to address with that group. But first, let's find out exactly what the problem is.
-
Angel Herraez posted a comment on ticket #633
Hello, Maureen For this kind of problems, you should use the jmol-users email distribution list. Anyway, it is hard to help unless you share the problematic file.
-
Maureen Kitheka created ticket #633
Unable to view FILE.37
-
-
-
-
-
Jmol.___JmolVersion="16.3.33" // (legacy) also 16.3.34 (swingJS)
-
-
-
-
-
Jmol.___JmolVersion="16.3.31" // (legacy) also 16.3.32 (swingJS)
-
-
-
-
-
-
-
-
-
-
Jmol.___JmolVersion="16.3.31" // (legacy) also 16.3.32 (swingJS)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
Jmol.___JmolVersion="16.3.27" // (legacy) also 16.3.28 (swingJS)
-
update for EK
-
-
-
-
-
-
-
-
-
Jmol.___JmolVersion="16.3.23" // (legacy) also 16.3.24 (swingJS)
-
Jmol.___JmolVersion="16.3.23" // (legacy) also 16.3.24 (swingJS)
-
-
-
-
-
Jmol.___JmolVersion="16.3.23" // (legacy) also 16.3.24 (swingJS)
-
-
-
-
-
-
Jmol.___JmolVersion="16.3.21" // (legacy) also 16.3.22 (swingJS)
-
-
-
-
-
-
-
-
-
-
-
___Jmol.JmolVersion="16.3.17" // (legacy) also 16.3.18 (swingJS)
-
JmolVersion="16.3.17" // (legacy) also 16.3.18 (swingJS)
-
Jmol.___JmolVersion="16.3.15" // (legacy) also 16.3.16 (swingJS)
-
-
-
1 >