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recent_changes [2024/04/25 14:21] – [Generalised basis set input] wernerrecent_changes [2024/12/06 19:39] (current) – external edit 127.0.0.1
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 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.
  
-===== GUI gmolpro 2.4.0 =====+=====  Upcoming: GUI gmolpro 2.x.x =====
  
-A window is below the brown viewer window, to display the xyz file of the structure presently in the viewer; +A trajectory can be visualised, i.e. a set of xyz files appended to each other. 
-continuously updated even during vibrations.+===== New features of MOLPRO2024.3 =====
  
-Better placement of the windows on startup.+Molpro now uses Libxc 7.0.0.
  
 ===== New features of MOLPRO2024.2 ===== ===== New features of MOLPRO2024.2 =====
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 The following very old programs, which have redundant functionality with more recent ones, have been removed: CADPAC gradients, distributed multipole approximations (DMA), and an old spin-orbit integral code.  The following very old programs, which have redundant functionality with more recent ones, have been removed: CADPAC gradients, distributed multipole approximations (DMA), and an old spin-orbit integral code. 
 +
 +==== Input syntax ====
 +
 +Change in input files using a z-matrix: Previously both Q and X could be used for dummy atoms in a z-matrix. Now, only X should be used.
 +
 +=====  GUI gmolpro 2.5.0 =====
 +
 +The colors of the labels (''Display/Labels'') in the builder window are now white, in the viewer window black.
 +In the viewer window, there is in addition the option ''Options/Graphics/Adaptive Label Colors''
 +
 +Improved compatibility with iMolpro (xyz files from iMolpro are now shown in the builder when opening an iMolpro-project
 +with gmolpro).
 +===== GUI gmolpro 2.4.0 =====
 +
 +A window appears below the brown viewer window, to display the xyz file of the structure presently in the viewer;
 +continuously updated even during vibrations. It can be opened/closed with the menu item ''Window/Show xyz file''
 +
 +Better placement of the windows on startup.
 +
 ===== New features of MOLPRO2024.1 ===== ===== New features of MOLPRO2024.1 =====