Differences

This shows you the differences between two versions of the page.

--- howto:gfn1xtb [2022/07/19 10:09] – ahehn
+++ howto:gfn1xtb [2024/01/03 13:22] (current) – oschuett
@@ Line 1: / Line 1: @@
-====== How to run a GFN1-xTB calculation ======
+This page has been moved to: https://manual.cp2k.org/trunk/methods/semiempiricals/xtb.html
-This is a short tutorial on how to run GFN1-XTB computations. The details on the theory and the original implementation by Grimme can be found in [[https://pubs.acs.org/doi/full/10.1021/acs.jctc.7b00118]].
-Please cite this paper if you were to use the GFN1-XTB module.
-===== Brief theory recap =====
-The semi-empirical GFN1-xTB energy expression comprises contributions due to electronic (el), atom-pairwise repulsion (rep), dispersion (disp), and halogen-bonding (XB) terms,
-\begin{equation}\label{gfnxtb1_energy_expression}
-\begin{aligned}
-E_{\rm{\tiny{GFN1-xTB}}} = E_{\rm{\tiny{EL}}} + E_{\rm{\tiny{REP}}} + E_{\rm{\tiny{DISP}}} + E_{\rm{\tiny{XB}}} + E_{\rm{\tiny{NONBOND}}}\, .
-\end{aligned}
-\end{equation}
-. The electronic energy contribution,
-\begin{equation}\label{gfnxtb1_energy_expression}
-\begin{aligned}
-E_{\rm{\tiny{el}}} = \sum_i^{\rm{\tiny{occ}}} n_i \langle \Psi_i | H_O | \Psi_i \rangle + \frac{1}{2} \sum_{A,B} \sum_{l(A)}\sum_{l'(B)} p_l^A p_{l'}^B \gamma_{AB,ll'} + \frac{1}{3}\sum_{A} \Gamma_A q_A^3 - T_{\rm{\tiny{el}}} S_{\rm{\tiny{el}}} \, ,
-\end{aligned}
-\end{equation}
-contains zeroth-order contributions based on a zeroth-order Hamiltonian  $H_0$ , the valence molecular orbitals  $\Psi_i$ , occupation numbers  $n_i$  as well as second-order contributions which are optimized self-consistently as well as third-order diagonal contributions.
-The second order contributions are described using the semi-empirical electron repulsion operator  $\gamma_{AB,ll'}$  which depends on the interatomic distance of atoms  $A$  and  $B$  as well as further empirical parameters that are specific for different angular momenta  $l$  and  $l'$ . The monopole charges of the second-order expression are optimized self-consistently,
-\begin{equation}\label{gfnxtb1_energy_expression}
-\begin{aligned}
-p_l^A = p_l^{A_0} - \sum_{\nu}^{N_{\rm{\tiny{AO}}}} \sum_{\mu \in A, \mu \in l} S_{\mu \nu } P_{\mu \nu} \, ,
-\end{aligned}
-\end{equation}
-referring to the atomic orbital overlap matrix  $\mathbf{S}$  and the density matrix  $\mathbf{P}$ .
-The remaining diagonal terms represent a cubic charge correction based on the Mulliken charge  $q_A$  of atom  $A$  and the charge derivative  $\Gamma_A$  of the atomic Hubbard parameter  $\eta_A$ .
-Furthermore, the electronic temperature times entropy term  $T_{\rm{\tiny{el}}}S_{\rm{\tiny{el}}}$  enables fractional orbital occupations.
-. Repulsion is described via an atom-pairwise potential,
-\begin{equation}\label{gfnxtb1_energy_expression}
-\begin{aligned}
-E_{\rm{\tiny{rep}}} = \sum_{AB} \frac{Z_A^{\rm{\tiny{eff}}} Z_B^{\rm{\tiny{eff}}} }{R_{AB}} \exp^{- (\alpha_A \alpha_B)^{1/2} (R_{AB})^{k_f}} \, ,
-\end{aligned}
-\end{equation}
-with the effective nuclear charge  $\mathbf{Z}^{\rm{\tiny{eff}}}$  as well as the global or element-specific parameters  $k_f$  and  $\alpha$ .
-. Dispersion is included by the well-established D3 method in the BJ-damping scheme[[https://aip.scitation.org/doi/10.1063/1.3382344]].
-. Corrections for element-specific interactions are possible using either a halogen-bonding correction term (XB) or a generic nonbonding potential correction (NONBOND).
-===== The GFN1-xTB input section =====
-The most important keywords and subsections of section ''xTB'' are:
-  * ''DO_EWALD'': keyword to activate Ewald summation for periodic boundary conditions (PBC); has to be switched to true in case of PBC
-  * ''USE_HALOGEN_INTERACTION'': keyword to switch off contribution  $E_{\rm{\tiny{XB}}}$  to correct halogen interactions, default is to include this correction
-  * ''CHECK_ATOMIC_CHARGES'': the cubic charge diagonal contribution is checked to be numerically stable by switching the keyword to true.
-  * ''DO_NONBONDED'': add a generic correction potential to correct bond- or atomic-specific interactions
-The additional keywords ''COULOMB_INTERACTION'', ''COULOMB_LR'' and ''TB3_INTERACTION'' are for debugging purposes only and it is recommended to use the default options here.
-===== Simple examples =====
-==== GFN1-xTB ground-state energy for  ====
-==== Adding a generic correction potential ====