Discussions

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  Question on using MOPAC API

  rajgopals asked Oct 21, 2025 in Q&A · Closed · Unanswered

  

  

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  Large energy fluctuations in Al₄ TD-CI along MD trajectory

  hamidzabihi asked Sep 26, 2025 in Q&A · Unanswered

  

  

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  Negative values of superdelocalizabilities

  BartlomiejF asked Aug 21, 2025 in Q&A · Answered

  

  

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  in the MOPAC output files, there are two tables containing oscillator strength information

  hamidzabihi asked Feb 9, 2025 in Q&A · Unanswered

  

  

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  How to get the Computed Charge and then stop the job

  YGuangye asked Apr 5, 2025 in Q&A · Answered

  

  

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  Graphics part of bz, the band structure tool

  kamischi started Jan 25, 2025 in Ideas

  

  

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  External point charges

  aizvorski asked Nov 29, 2022 in Q&A · Unanswered

  

  

  

  

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  Does heat of formation include dielectric energy?

  aizvorski asked Dec 6, 2024 in Q&A · Answered

  

  

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  How to get started with MOPAC

  tsn2027 asked Feb 18, 2024 in Q&A · Closed · Unanswered

  

  

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  bz error: Secular determinant generated by symmetry operations may be faulty.

  kamischi asked Dec 20, 2023 in Q&A · Unanswered

  

  

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  Very new user: Calculate the cartesian atomic coordinates for a molecule

  a-jp asked Jan 11, 2024 in Q&A · Unanswered

  

  

  

  

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  Questions regarding some specific parameters

  ggoetten asked Jul 19, 2022 in Q&A · Unanswered

  

  

  

  

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  Coordinate output in AUX file has too few significant figures

  paulsaxe asked Nov 4, 2022 in Q&A · Answered

  

  

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  Porting bz to unix/macOS

  kamischi started Jun 15, 2023 in General

  

  

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  Scripts to extract data from MOPAC calculations?

  icamps asked Jul 5, 2022 in Q&A · Unanswered

  

  

  

  

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  dyevd diagonalization error on a MinGW build

  brhr-iwao asked Jun 12, 2023 in Q&A · Answered

  

  

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  Rewriting the code in C instead of using fortran

  enhancement New feature or request

  flatstik started May 11, 2022 in General

  

  

  

  

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  Fortran runtime error using mopac-makpol on Ubuntu 22.04 lts

  astampfl asked May 22, 2023 in Q&A · Answered

  

  

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  How to solve this problem

  123xyl asked Dec 23, 2022 in Q&A · Unanswered

  

  

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  Will the hash value of the output file be the same every time the generated file is executed

  123xyl asked Dec 24, 2022 in Q&A · Unanswered

  

  

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  Tested on centos' x86 platform, the 21st test case did not pass

  123xyl asked Oct 6, 2022 in Q&A · Unanswered

  

  

  

  

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  AssertionError: ERROR: string mismatch between PM7 on reference line 10 and Non on output line 10

  123xyl asked Oct 8, 2022 in Q&A · Unanswered

  

  

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  Are there test cases for the software

  123xyl asked Oct 5, 2022 in Q&A · Unanswered

  

  

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  I still haven't solved this problem

  123xyl asked Sep 15, 2022 in Q&A · Unanswered

  

  

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  How to install mopac 2022 in Rocky (RHL) 9

  johnwkeller54 asked Sep 4, 2022 in Q&A · Answered

  

  

  

  

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