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tblite library issue MacOS arm64

Status: Open.

#125 In grimme-lab/xtb_docs;

· Teo-98 opened on Nov 15, 2024

xtb Dynamic -strentch

Status: Open.

#124 In grimme-lab/xtb_docs;

· xiaoershu-li opened on Nov 13, 2024

No density file is written with --spinpol option

Status: Open.

#117 In grimme-lab/xtb_docs;

· zilviuz opened on Jan 15, 2024

Issue with installing xtb locally

Status: Open.

#103 In grimme-lab/xtb_docs;

· ayanchem opened on Aug 30, 2023

Plotting IR spectra

Status: Open.

#102 In grimme-lab/xtb_docs;

· danieleveclani opened on Aug 29, 2023

aISS example check

Status: Open.

#95 In grimme-lab/xtb_docs;

· joegair opened on Mar 23, 2023

UHF in xtb

Status: Open.

#94 In grimme-lab/xtb_docs;

· WentongZhou opened on Mar 23, 2023

About excluding constrained atoms in the RMSD atom list in MTD

crestRelated to the conformer–rotamer ensemble sampling toolRelated to the conformer–rotamer ensemble sampling tool

Status: Open.

#78 In grimme-lab/xtb_docs;

· SebastianWellig opened on May 2, 2022

Indexing in constrain file

xtbRelated to the extended tight binding program packageRelated to the extended tight binding program package

Status: Open.

#76 In grimme-lab/xtb_docs;

· andre-cloud opened on Mar 21, 2022

ABCluster has implemented xTB as an energy evaluation engine

xtbRelated to the extended tight binding program packageRelated to the extended tight binding program package

Status: Open.

#63 In grimme-lab/xtb_docs;

· ZhangJunQCC opened on Nov 13, 2021

Reparametrization Instructions

enhancementNew feature or requestNew feature or request

xtbRelated to the extended tight binding program packageRelated to the extended tight binding program package

Status: Open.

#41 In grimme-lab/xtb_docs;

· jolayfield opened on Jul 23, 2020

updates on the documents: implicit solvation & detailed input & geometry optimization

xtbRelated to the extended tight binding program packageRelated to the extended tight binding program package

Status: Open.

#38 In grimme-lab/xtb_docs;

· shuxiansheng2 opened on Jul 11, 2020