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recent_changes [2024/02/08 13:18] – 2.x.x becomes 2.3.0 dollrecent_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.
 +
 +=====  Upcoming: GUI gmolpro 2.x.x =====
 +
 +A trajectory can be visualised, i.e. a set of xyz files appended to each other.
 +===== New features of MOLPRO2024.3 =====
 +
 +Molpro now uses Libxc 7.0.0.
 +
 +===== New features of MOLPRO2024.2 =====
 +
 +==== CC2 excitation energies ====
 +
 +An efficient new density-fitted CC2 Program for the calculation of excitation energies has been added.
 +
 +==== PNO-LCCSD(T)-F12 region approximations  ====
 +
 +Correlation regions have been implemented into the PNO-LCCSD(T)-F12 program. It allows to define uncorrelated (HF), low-level (LMP2-F12), and high-level (PNO-LCCSD(T)-F12) correlation regions in a molecule using lists of orbitals or atoms.
 +
 +==== Generalised basis set input  ====
 +
 +Atom-specific default basis sets can now be defined for ranges of atoms.
 +
 +==== Some old programs have been removed  ====
 +
 +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 =====