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recent_changes [2024/01/29 13:41] – added NEO updates to the 2024.1 version rmatarecent_changes [2024/02/08 13:18] (current) – 2.x.x becomes 2.3.0 doll
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-==== DFT funktional alias names ====+==== DFT functional alias names ====
  
 Many alias names for functionals computed with libxc have been added. These are compatible with those used in the D4 program. Many alias names for functionals computed with libxc have been added. These are compatible with those used in the D4 program.
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 ==== Nuclear-electronic orbital (NEO) methods ==== ==== Nuclear-electronic orbital (NEO) methods ====
  
-A new automated procedure for the optimisation of quantum nuclei positions has been introduced (adaptive-NEO). The latter works by updating the nuclei position (meaning the nuclear basis centers, together with the respective electronic basis functions) to the nuclear orbital centroid during the SCF cycles.+A new automated procedure for the optimisation of quantum nuclei positions has been introduced (adaptive-NEO). The latter works by updating the nuclei position (meaning the nuclear basis centers, together with the respective electronic basis functions) to the nuclear orbital centroids during the SCF cycles. See [[nuclear-electronic_orbital_method#adaptive_neo| Adaptive NEO]] for further information.
  
 ==== Basis set short names ==== ==== Basis set short names ====
  
 The short names [awc]vnz-dk (n=d,t,q,5) now refer to the [aug]-cc-p[wC]V(n+d)Z-DK sets for second-row elements Al-Cl. To avoid using the +d sets (not recommended!) use the full basis set name. The short names [awc]vnz-dk (n=d,t,q,5) now refer to the [aug]-cc-p[wC]V(n+d)Z-DK sets for second-row elements Al-Cl. To avoid using the +d sets (not recommended!) use the full basis set name.
 +===== GUI gmolpro 2.3.0 =====
 +Version 2.3.0 is bundled with Molpro 2024.1 .
 +
 +There is now a switch "Display/Retina Screen"
 +in the builder and viewer window to deal with those Mac's which have retina screens.
 +It switches from a normal display (retina factor 1) 
 +to a display with doubled number of pixels in both directions (retina factor 2).
 +When this factor is changed, then it gets auto-saved in a configuration file $HOME/.pqsmol/gmolpro.conf . 
 +If necessary, this configuration file can be edited and retina factors different from 1 or 2 may be used.
 +
 +LIBGL_ALWAYS_SOFTWARE is set to be true. This avoids a crash on some Linux distributions, which is due to a bug
 +in the Mesa library.
 +
 +
 ===== New features of MOLPRO2023.1 ===== ===== New features of MOLPRO2023.1 =====
 Molpro 2023.2 is a bug-fix release with the same features as Molpro 2023.1 Molpro 2023.2 is a bug-fix release with the same features as Molpro 2023.1