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#577 MOs only shown for first model

v10
open
nobody
None
5
2016-04-11
2016-04-09
Rene Kanters
No

I have noticed that when I read qchem output where I have MOs in more than one model they display for both if I used a 6-31Gd basis set, but if I use cc-pVDZ only the MOs of the first model shows. I attached the qchem 4.3 output from two calculations where the only difference is the basis set used.
By the way, I checked that the same problem exists with output from qchem 3.1.

2 Attachments
ROHF_ROHF_6-31Gd.out
ROHF_ROHF_ccpVDZ.out

Related

Bugs: #577

Discussion

  • Rene Kanters

    Rene Kanters - 2016-04-11

    Hi,
    I saw the commit that fixed the problem. That is great!

    I have a different problem now though with using Eclipse Mars 2 in that I am not able to create the Jmol.jar file there. I can run the project, but I want to be able to have students in the research group use the fixed version of the Jmol.jar file. When I do a build I get the following messages in the console:

    Buildfile: /Users/rkanters/Documents/workspace/Jmol/build-eclipse.xml

    copyClasses:
    [copy] Warning: /Users/rkanters/Documents/workspace/Jmol/build/classes does not exist.

    postBuild:
    BUILD SUCCESSFUL
    Total time: 245 milliseconds

    I was able to do this with the Juno version of Eclipse, but since I could not get updates from sourceforge for the project, I decided to start completely fresh with the latest and greatest...
    Anybody know how to build the jar file with Mars 2?

     

    • Bob Hanson

      Bob Hanson - 2016-04-11

      I'm still using Eclipse Juno Version: 4.2.2.

      I don't know about "classes" directory - In my case that is bin. Must be a
      series of problems reported -- check the Problems page.
      [image: Inline image 1]

      On Mon, Apr 11, 2016 at 3:36 PM, Rene Kanters rkanters@users.sf.net wrote:

      Hi,
      I saw the commit that fixed the problem. That is great!

      I have a different problem now though with using Eclipse Mars 2 in that I
      am not able to create the Jmol.jar file there. I can run the project, but I
      want to be able to have students in the research group use the fixed
      version of the Jmol.jar file. When I do a build I get the following
      messages in the console:

      Buildfile: /Users/rkanters/Documents/workspace/Jmol/build-eclipse.xml

      copyClasses:
      [copy] Warning: /Users/rkanters/Documents/workspace/Jmol/build/classes
      does not exist.

      postBuild:
      BUILD SUCCESSFUL
      Total time: 245 milliseconds

      I was able to do this with the Juno version of Eclipse, but since I could
      not get updates from sourceforge for the project, I decided to start
      completely fresh with the latest and greatest...
      Anybody know how to build the jar file with Mars 2?

      Status: open
      Group: v10
      Created: Sat Apr 09, 2016 10:18 PM UTC by Rene Kanters
      Last Updated: Sat Apr 09, 2016 10:18 PM UTC
      Owner: nobody
      Attachments:

      I have noticed that when I read qchem output where I have MOs in more than
      one model they display for both if I used a 6-31Gd basis set, but if I use
      cc-pVDZ only the MOs of the first model shows. I attached the qchem 4.3
      output from two calculations where the only difference is the basis set
      used.
      By the way, I checked that the same problem exists with output from qchem
      3.1.

      Sent from sourceforge.net because you indicated interest in
      https://sourceforge.net/p/jmol/bugs/577/

      To unsubscribe from further messages, please visit
      https://sourceforge.net/auth/subscriptions/

      --
      Robert M. Hanson
      Larson-Anderson Professor of Chemistry
      Chair, Department of Chemistry
      St. Olaf College
      Northfield, MN
      http://www.stolaf.edu/people/hansonr

      If nature does not answer first what we want,
      it is better to take what answer we get.

      -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

       

      Related

      Bugs: #577

      alternate
      Thumbnail
      image.png

      • Bob Hanson

        Bob Hanson - 2016-04-11

        I am using JDK1.8.0_73
        Make sure you are using compiler compliance level 1.6.

        On Mon, Apr 11, 2016 at 4:52 PM, Bob Hanson hansonr@users.sf.net wrote:

        I'm still using Eclipse Juno Version: 4.2.2.

        I don't know about "classes" directory - In my case that is bin. Must be a
        series of problems reported -- check the Problems page.
        [image: Inline image 1]

        On Mon, Apr 11, 2016 at 3:36 PM, Rene Kanters rkanters@users.sf.net wrote:

        Hi,
        I saw the commit that fixed the problem. That is great!

        I have a different problem now though with using Eclipse Mars 2 in that I
        am not able to create the Jmol.jar file there. I can run the project, but I
        want to be able to have students in the research group use the fixed
        version of the Jmol.jar file. When I do a build I get the following
        messages in the console:

        Buildfile: /Users/rkanters/Documents/workspace/Jmol/build-eclipse.xml

        copyClasses:
        [copy] Warning: /Users/rkanters/Documents/workspace/Jmol/build/classes
        does not exist.

        postBuild:
        BUILD SUCCESSFUL
        Total time: 245 milliseconds

        I was able to do this with the Juno version of Eclipse, but since I could
        not get updates from sourceforge for the project, I decided to start
        completely fresh with the latest and greatest...
        Anybody know how to build the jar file with Mars 2?

        Status: open
        Group: v10
        Created: Sat Apr 09, 2016 10:18 PM UTC by Rene Kanters
        Last Updated: Sat Apr 09, 2016 10:18 PM UTC
        Owner: nobody
        Attachments:

        I have noticed that when I read qchem output where I have MOs in more than
        one model they display for both if I used a 6-31Gd basis set, but if I use
        cc-pVDZ only the MOs of the first model shows. I attached the qchem 4.3
        output from two calculations where the only difference is the basis set
        used.
        By the way, I checked that the same problem exists with output from qchem
        3.1.

        Sent from sourceforge.net because you indicated interest in
        https://sourceforge.net/p/jmol/bugs/577/

        To unsubscribe from further messages, please visit
        https://sourceforge.net/auth/subscriptions/

        --
        Robert M. Hanson
        Larson-Anderson Professor of Chemistry
        Chair, Department of Chemistry
        St. Olaf College
        Northfield, MN
        http://www.stolaf.edu/people/hansonr

        If nature does not answer first what we want,
        it is better to take what answer we get.

        -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

        Status: open
        Group: v10
        Created: Sat Apr 09, 2016 10:18 PM UTC by Rene Kanters
        Last Updated: Mon Apr 11, 2016 08:36 PM UTC
        Owner: nobody
        Attachments:

        I have noticed that when I read qchem output where I have MOs in more than
        one model they display for both if I used a 6-31Gd basis set, but if I use
        cc-pVDZ only the MOs of the first model shows. I attached the qchem 4.3
        output from two calculations where the only difference is the basis set
        used.
        By the way, I checked that the same problem exists with output from qchem
        3.1.

        Sent from sourceforge.net because you indicated interest in
        https://sourceforge.net/p/jmol/bugs/577/

        To unsubscribe from further messages, please visit
        https://sourceforge.net/auth/subscriptions/

        --
        Robert M. Hanson
        Larson-Anderson Professor of Chemistry
        Chair, Department of Chemistry
        St. Olaf College
        Northfield, MN
        http://www.stolaf.edu/people/hansonr

        If nature does not answer first what we want,
        it is better to take what answer we get.

        -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

         

        Related

        Bugs: #577

        alternate

    • Bob Hanson

      Bob Hanson - 2016-04-11

      discussion transferred to Jmol developers.

      On Mon, Apr 11, 2016 at 3:36 PM, Rene Kanters rkanters@users.sf.net wrote:

      Hi,
      I saw the commit that fixed the problem. That is great!

      I have a different problem now though with using Eclipse Mars 2 in that I
      am not able to create the Jmol.jar file there. I can run the project, but I
      want to be able to have students in the research group use the fixed
      version of the Jmol.jar file. When I do a build I get the following
      messages in the console:

      Buildfile: /Users/rkanters/Documents/workspace/Jmol/build-eclipse.xml

      copyClasses:
      [copy] Warning: /Users/rkanters/Documents/workspace/Jmol/build/classes
      does not exist.

      postBuild:
      BUILD SUCCESSFUL
      Total time: 245 milliseconds

      I was able to do this with the Juno version of Eclipse, but since I could
      not get updates from sourceforge for the project, I decided to start
      completely fresh with the latest and greatest...
      Anybody know how to build the jar file with Mars 2?

      Status: open
      Group: v10
      Created: Sat Apr 09, 2016 10:18 PM UTC by Rene Kanters
      Last Updated: Sat Apr 09, 2016 10:18 PM UTC
      Owner: nobody
      Attachments:

      I have noticed that when I read qchem output where I have MOs in more than
      one model they display for both if I used a 6-31Gd basis set, but if I use
      cc-pVDZ only the MOs of the first model shows. I attached the qchem 4.3
      output from two calculations where the only difference is the basis set
      used.
      By the way, I checked that the same problem exists with output from qchem
      3.1.

      Sent from sourceforge.net because you indicated interest in
      https://sourceforge.net/p/jmol/bugs/577/

      To unsubscribe from further messages, please visit
      https://sourceforge.net/auth/subscriptions/

      --
      Robert M. Hanson
      Larson-Anderson Professor of Chemistry
      Chair, Department of Chemistry
      St. Olaf College
      Northfield, MN
      http://www.stolaf.edu/people/hansonr

      If nature does not answer first what we want,
      it is better to take what answer we get.

      -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

       

      Related

      Bugs: #577

      alternate

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