1. Changing acc and conv in qdescp to vtight

Author: jvalegre

README.md

@@ -29,7 +29,7 @@ AQME is freely available under an [MIT](https://opensource.org/licenses/MIT) Lic
 
 ## Reference
 If you use any of the AQME modules, please include this citation:  
-AQME v1.4, Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, DOI: 10.1002/wcms.1663.  
+Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663. (DOI: 10.1002/wcms.1663).  
 
 Additionally, please include the corresponding references for the following programs:  
   * If you used CSEARCH with RDKit methods or from SMILES: [RDKit](https://www.rdkit.org)  

aqme/argument_parser.py

@@ -101,7 +101,7 @@
     "prefix": "",
     "qdescp": False,
     "qdescp_temp": 300,
-    "qdescp_acc": 0.2,
+    "qdescp_acc": 0.05,
     "qdescp_solvent": None,
     "boltz": True,
     "nmr_atoms": [6, 1],  # [C,H]

aqme/qdescp.py

@@ -409,10 +409,12 @@ def run_sp_xtb(self, xyz_file, charge, mult, name, destination):
         # initial xTB optimization
         if self.args.xtb_opt:
             os.chdir(dat_dir)
+
             command_opt = [
                 "xtb",
                 self.xtb_xyz,
                 "--opt",
+                "vtight",
                 "--acc",
                 str(self.args.qdescp_acc),
                 "--gfn",
@@ -533,6 +535,7 @@ def run_sp_xtb(self, xyz_file, charge, mult, name, destination):
 
         os.chdir(self.args.initial_dir)
 
+
     def collect_xtb_properties(self,name_initial,atom_props,update_atom_props):
         """
         Collects all xTB properties from the files and puts them in a JSON file

docs/README.rst

@@ -409,9 +409,7 @@ Reference
 .. reference-start
 
 If you use any of the AQME modules, please include this citation:  
-  * AQME v1.4, Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; 
-Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. 
-Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, DOI: 10.1002/wcms.1663.  
+  * AQME v1.5, Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663. (DOI: 10.1002/wcms.1663.)  
 
 Additionally, please include the corresponding references for the following programs:  
   * If you used CSEARCH with RDKit methods: `RDKit <https://www.rdkit.org/>`__