Skip navigation

Tags:

dmol3

Content tagged with dmol3

Subject Author
Re: Using dipole slap correction in Optimization 6 days ago in Materials Studio by niveen niveen
Re: smearing and DIIS values - Dmol3 1 week ago in Materials Studio by niveen niveen
A simple questions about the unit (Scf_density_convergence) used in Dmol3 4 weeks ago in Materials Studio by guanzy guanzy
Re: Px Py Pz PDOS in DMol3 4 weeks ago in Materials Studio by guanzy guanzy
Re: B3LYP functional for periodic systems in DMol 1 month ago in Materials Studio by vmilman vmilman
Re: How to saturate slab bonds with partial charge H in Dmol3? 1 month ago in Materials Studio by suarez suarez
Re: Analyse band structure and density of states with DMol3 2 months ago in Materials Studio by niveen niveen
Re: Bond Dissociation Energy calculations on Dmol3 4 months ago in Materials Studio by suraj suraj
Calculating ESP charges 5 months ago in Materials Studio by timur timur
How to optimize a structure for band structure calculation? 6 months ago in Materials Studio by balajinanotech balajinanotech
Re: Is there a faster way to copy a column of results into excel 8 months ago in Materials Studio by jdejoannis jdejoannis
Re: nmax inconsistency 9 months ago in Materials Studio by felix.hanke felix.hanke
Re: Error in optimizing Aluminosilicate nanotube 10 months ago in Materials Studio by persianz persianz
Re: Restarting Molecular Dynamics in DMol3 MS6 11 months ago in Materials Studio by carsten carsten
Re: Max_Memory in DMol3 11 months ago in Materials Studio by felix.hanke felix.hanke
Re: DMol3 / B3LYP error: routine: AllocateMesh2Lm 1 year ago in Materials Studio by tkoubsky tkoubsky
Re: Strange ESP in DMol3 1 year ago in Materials Studio by michael.fischer michael.fischer
Re: Script to compute IR intensities of solids with DMol3 1 year ago in Materials Studio by Edward Parrott Edward Parrott
Re: Question: How to set two different Pseudopotential in one model   (Dmol) 1 year ago in Materials Studio by hust hust
Re: How to make Dmol3 geometry optimization of a bimetal, when each metal change concentration? 1 year ago in Materials Studio by felix.hanke felix.hanke
Re: DMol3 Error Message 1 year ago in Materials Studio by Svetlana Svetlana
Re: Multiple distant contraints towards one atom (A--B and B--C from A--B--C) 1 year ago in Materials Studio by duke8585 duke8585
Re: Overlap matrix in DMol3 code 2 years ago in Materials Studio by carsten carsten
Spin contamination in unrestricted DMol3 calculations 2 years ago in Materials Studio by Flavio Flavio
Can we add states of optics properties at DMol3 module? 2 years ago in Materials Studio by Cherry Tan Cherry Tan