Differences

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

Link to this comparison view

recent_changes [2025/02/19 15:15] – [Upcoming: GUI gmolpro 2.x.x] dollrecent_changes [2025/04/03 08:40] (current) – external edit 127.0.0.1
Line 5: Line 5:
 We recommend always to use the most recent version, since developments are ongoing and problems reported by users are always fixed as quickly as possible. In particular, before reporting bugs, please check if these still occur in the latest version. We recommend always to use the most recent version, since developments are ongoing and problems reported by users are always fixed as quickly as possible. In particular, before reporting bugs, please check if these still occur in the latest version.
  
-=====  Upcoming: GUI gmolpro 2.x.x =====+=====  GUI gmolpro 2.7.0 ===== 
 + 
 +gmolpro version 2.7.0 should be used together with Molpro2025.1. On Mac, the package you download is already bundled with this Molpro version. On Linux, gmolpro does not come bundled with Molpro, and you need a separate installation of Molpro.
  
 A trajectory can be visualised, i.e. a set of xyz files appended to each other. A trajectory can be visualised, i.e. a set of xyz files appended to each other.
 +In the builder window, do ''Geometry/Import to builder window...''
  
 The box in which orbitals are plotted can be enlarged so that very diffuse orbitals can be plotted. The box in which orbitals are plotted can be enlarged so that very diffuse orbitals can be plotted.
 +
 +Molpro versions beyond 2025.1 will need gmolpro version at least 2.7.0 because the xml file will be split in xml and xml-sidecar
 ===== New features of MOLPRO2025.1 ===== ===== New features of MOLPRO2025.1 =====
  
 ====  Bug fixes ==== ====  Bug fixes ====
-Various bug fixes. Most notably, a bug that lead to a wrong Hartree-Fock starting guess in the presence of ECPs has been fixed. In some cases an error occurred, in others no or very erratic HF convenience resulted. This only occurred if: (i) a segmented or core-valence (CV) basis set was used; (ii) two atoms of the same kind followed each other in the geometry before an atom with ECP; (iii) and/or symmetry was used which reflected atoms into each other. The error did not occur with [a]vnz[-f12] basis sets.+Various bug fixes. Most notably, a bug that led to a wrong Hartree-Fock starting guess in the presence of ECPs has been fixed. In some cases an error occurred, in others no or very erratic HF convergence resulted. This only occurred if: (i) a segmented or core-valence (CV) basis set was used; (ii) two atoms of the same kind followed each other in the geometry before an atom with ECP; (iii) and/or symmetry was used which reflected atoms into each other. The error did not occur with [a]vnz[-f12] basis sets. 
 + 
 +====  Basis sets ==== 
 + 
 +New Pseudopotentials and associated basis sets have been added for several 3d transition metals.
  
 ====  Interact ==== ====  Interact ====
Line 20: Line 29:
 ====  PNO regions  ==== ====  PNO regions  ====
 The PNO correlation region method [[Local correlation methods with pair natural orbitals (PNOs)#Correlation regions in the PNO program [REGION]|(see REGION)]] has been further improved. The PNO correlation region method [[Local correlation methods with pair natural orbitals (PNOs)#Correlation regions in the PNO program [REGION]|(see REGION)]] has been further improved.
 +
 +==== Binaries and parallelism ====
 +We recently took the decision not to distribute sockets binaries any more. MPI-PR is the configuration [[https://globalarrays.readthedocs.io/en/latest/Section1-BuildInstructions.html#selecting-the-underlying-one-sided-runtime|recommended]] by the developers of Global Arrays, and, as far as we understand, is the only one that is asserted to be supported.  See [[running_molpro_on_parallel_computers|Running Molpro on parallel computers]] for additional information on how configuring memory for Molpro can be slightly simpler when using MPI-PR.  We are aware of some failures on large memory-intensive jobs using runtimes other than MPI-PR, and feel that the correct thing to do is to make available only binaries that use MPI-PR.
  
 ===== New features of MOLPRO2024.4 ===== ===== New features of MOLPRO2024.4 =====