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Welcome to the ChemShell forum

This forum is for discussion of the ChemShell multiscale computational chemistry
environment. For more information on the ChemShell project, please visit
www.chemshell.org 1 846 Sep 2022 Umbrella sampling using Tcl-ChemShell
Tcl-ChemShell
0 26 19d Issue with Convergence Criteria upon Job Restart in DL-FIND/ORCA

0 39 26d Error when reading .c file
Tcl-ChemShell
0 74 12 Jul Py-ChemShell ./test FAILED
Py-ChemShell
5 97 11 Jul ¿How can I use psi4 in chemshell?
Py-ChemShell
1 93 5 Jul QM/MM Geometry Optimization Error in ORCA Interface
Tcl-ChemShell
0 89 17 Jun Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
Py-ChemShell
22 222 4 Jun Running ORCA in parallel with CHEMSHELL mpi version

2 114 30 May Unusual point charges in charge shifting method
Tcl-ChemShell
1 105 9 May Problems compiling tcl-chemshell
Tcl-ChemShell
0 207 24 Apr What is the license for the py-chemshell code?
Py-ChemShell
2 120 4 Apr Error in running hybrid qm/mm calculation in tcl-chemshell
Tcl-ChemShell
0 131 22 Mar Unable to install tcl-chemshell(v3.7.1)
Tcl-ChemShell
3 203 28 Feb Py-chemshell 21.0.3 test
Py-ChemShell
15 387 Jul 2023 Dealing with dummy atoms from Amber in ChemShell
Tcl-ChemShell
0 308 Jul 2023 Chemshell 21.0.3 compilation problem
Py-ChemShell
2 360 Jun 2023 Rate calculations with Py-ChemShell
Py-ChemShell
2 440 Jun 2023 Parallel build validation of Tcl-Chemshell
Tcl-ChemShell
3 328 Jun 2023 Frequency calculations
Tcl-ChemShell
0 336 May 2023 Potential issue with chemsh –debug flag in Py-ChemShell 21.0.2
parallel version
Py-ChemShell
1 402 Feb 2023 Convert cluster object back to cif
Py-ChemShell
1 250 Feb 2023 Bash: chemsh: command not found
Tcl-ChemShell
2 306 Jan 2023 Tool for automatically adding hydrogen atoms to dangling bonds

1 1.0k Nov 2022 Gradient calculation in Tcl-ChemShell
Tcl-ChemShell
2 357 Nov 2022 Compiling Py-ChemShell 21.0 without pip
Py-ChemShell
0 379 Oct 2022


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