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recent_changes [2024/01/08 13:24] – external edit 127.0.0.1recent_changes [2024/02/08 13:18] (current) – 2.x.x becomes 2.3.0 doll
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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.
 +
 +===== New features of MOLPRO2024.1 =====
 +
 +Various bug fixes and improvements of existing methods.
 +
 +====  iMolpro ====
 +
 +A new graphical user interface called ''iMolpro'' is now included without additional charge. This can be used for generating Molpro inputs for DFT and all single reference methods, and submit these for execution to a chosen machine. This functionality is very much like in gMolpro. In addition, structures, orbitals, and vibrations can be viewed using Jmol.
 +
 +==== D4 dispersion correction ====
 +
 +Unfortunately this has been wrong (usually too small) for pseudo-potential calculations. This bug has been fixed.
 +
 +
 +
 +==== 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.
 +
 +==== Density-based basis set correction ====
 +
 +This program has been very much speeded up, with and without density fitting. Various functionals can now be used in it.
 +
 +
 +==== Internally Contracted Multireference Coupled-Cluster Theory ====
 +
 +A CAS(2,2) version of icMRCCSD is now available, as published in [[https://doi.org/10.1063/5.0143214|J. Chem. Phys. 158, 134801 (2023)]].
 +==== PNO-LMP2-F12 / PNO-LCCSD(T)-F12 ====
 +
 +New variables EMP2F12_PNO and EMP2F12_OSV are set for MP2-F12 energies computed with PNO or PAO/OSV projector, respectively. This happens in calculations with option projector=PAO or projector=MIXED.
 +
 +==== 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 centroids during the SCF cycles. See [[nuclear-electronic_orbital_method#adaptive_neo| Adaptive NEO]] for further information.
 +
 +==== 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.
 +===== 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 =====