MoCalc2012 Activity
GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4
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yodah134
Activity for MoCalc2012
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Ruben Rodriguez-Madrid posted a comment on discussion General Discussion
This is the one published in the paper.
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Hey there, I am trying to calculate some SAS using Jmol and I wanted first to reproduce some already published calcualtions such as the one in FIg S.33 in the ESI in: https://pubs.acs.org/doi/10.1021/jacs.0c04911#_i20 with the CIF file in: https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=2000502&DatabaseToSearch=Published But I do obtain really not smooth surfaces (see attached figure) as the ones from the paper. How can I i prove that. Indeed, I also tried pure symettric molecules expecting a...
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Thiruvalluvar A posted a comment on discussion General Discussion
Dear Sir, Greetings from Thiruvalluvar! Are you planning for any new update of the MoCalc2012 software? Are you actively working on this software or not? With best wishes, Dr A Thiruvalluvar
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Dr. Sandeep. S modified a comment on discussion General Discussion
please see the attached file for seeing my problem . I am not able to open jsmol.
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Ty C Balduf posted a comment on discussion General Discussion
When I went back to MoCalc2012, I was having the same issue again. I resolved it by following the instructions given here. The accepted answer (the one with the green checkmark) was what finally did the trick, but I'm not certain if the other answers also affected it.
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please see the attached file for seeing my problem
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I have also facing the same problem. please give me guidelines to solve this issue. Hello, Balduf, can you send me the link for downloading the correct version of java???
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I have also facing the same problem. please give me guidelines io solve this issue. Hello, Balduf, can you send me the link for downloading the correct version of java
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I actually found the solution to the Jmol issue. For Jmol, did not have the correct version of Java set to read .jar files. Once that was fixed, it worked fine. JSmol seems to work sporadically, so I'm not sure what the issue is.
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I just downloaded MoCalc12 and have liked it so far. However I have been unable to get either Jmol or JSmol to work as a molecule viewer. If I try to use Jmol, I get the error "Cannot find Jmol at C:\ProgramData\MoCalc12\Jmol" If I try using JSmol, I get the error "[Java2Script] the required class ..\jsmol\j2s\core\package.js could not be loaded. Script Error: Unexpected Identifier"
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LMHmedchem modified a comment on discussion General Discussion
Hello, I am looking for a GUI to use with Psi4 on CentOS. This seems to be a windows app but I am wondering if it could be run on linux with wine or built on linux from src. Thanks, LMHmedchem
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Hello, I am looking for a GUI to use with Psi4 on CentOS. This seems to be a windows app but I am wondering if it could be run on linux with wine or built on linux from src. Thanks, LMHmedchen
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Hello, I am looking for a GUI to use with Psi4 on CentOS. This seems to be a windows app but I am wondering if it could be run on linux with a windows emulator or built on linux from src. Thanks, LMHmedchen
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Michael Kausch posted a comment on discussion General Discussion
Dear Mostafa, the somewhat odd error message occurs because the dgeometry optimization of the job did not converge. I will fix this bug in an upcoming version. As a workaround you can rename Z907_Final_opt3.gam to Z907_Final_opt3.log to make it readable for MoCalc2012. Best wishes Michael
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Mostafa Ebied posted a comment on discussion General Discussion
Dear Michael, thank you for your reply i use MoCalc2012 ( version 4.2.0.3) , attached with this email you will find the outputfile. Best regards, Mostafa On Mon, Oct 7, 2019 at 1:48 PM Michael Kausch yodah134@users.sourceforge.net wrote: Dear Mostafa, sorry for the delayed answer! Can you send me a copy of your output file? Which version of MoCalc2012 did you use? Greetings Michael error reading output gamess file https://sourceforge.net/p/mocalc2012/discussion/general/thread/ac9f136a70/?limit=25#961d...
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Dear Mostafa, sorry for the delayed answer! Can you send me a copy of your output file? Which version of MoCalc2012 did you use? Greetings Michael
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Hi i have done a Games Job , but when i trying to open the output file i get error message (Error in istinker number of atoms =0 ). what is the wrong with this? mostafa
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MoCalc2012 released /MoCalc2012-setup4203-win64.exe
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V4.2.0.3
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V4.2.0.2
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V 4.2.0.1
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Hi Hatuey, Entering MRichard.xyz into MoCalc2012 it can be converted to MRichard.zmt, which seems ok. Which dihedral angle would you like to scan? Best regards Michael
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hatuey posted a comment on discussion General Discussion
Hi Michael, Here are the XYZ, MOL2 and SDF files (whcih I think are ok). Regards, Hatuey
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Hello Michael, Thank you very much for your answer. The executable MOPAC name is MOPAC2016. Now is showing the correct methods. I think that I have to close/open the program..., so, point 1: solved! The file is attached here. Using Mocal2012, I reorder the atoms connections in order to scan for the specific dihedral, but have to put scan data manually. Regards, Hatuey
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Hello Michael, The executable MOPAC name is MOPAC2016. Now is showing the correct methods. I think that I have to close/open the program..., so, point 1: solved! The file is attached here. Using Mocal2012, I reorder the atoms connections in order to scan for the specific dihedral, but have to put scan data manually. Regards, Hatuey
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Hello Hatuey, Top 1: MOPAC's executable name consists of the phrase MOPAC and a version indicator e.g. 7.1 or 2016 giving MOPAC7.1 or MOPAC2016. MoCalc2012 reads this name and determines the version from it. Depending on the version detected it displays the different methods available. Therefore, please check if the name of your MOPAC executable reflects the correct version. Top2: Can you send me a copy of the structure file used to create the input file and the MOPAC input file itself to verify...
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Hello, First, congratulations! I started playing with MoCalc2012 and I am very impress. I am trying to use it to setup Potential Energy Surface calculations with MOPAC. I am having some issues. 1-) The windows to setting the MOPAC calculations only shows three methods (MNDO, AM1 and PM3) whereas in the manual appears more modern methos like PM7 (I am changing manually). 2-) When modifying the Z-matrix in order to setup the coordinate scan (in our case, we are concerned with a dihedral scan), the...
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V 4.2.0.0
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MoCalc2012 Tutorial
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V4.1.2.0
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V4.1.1.0
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V4.1.0.5
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V4.1.0.0
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MoCalc2012 Tutorial
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V 4.0.0.3
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V4.0.0.2
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MoCalc2012 Tutorial
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MoCalc2012 Tutorial
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V 4.0.0.1
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V 3.1.3.5
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V3.1.3.0
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