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recent_changes [2023/07/28 16:44] – [New features of MOLPRO2022.3] wernerrecent_changes [2024/02/08 13:18] – 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 =====
 +Molpro 2023.2 is a bug-fix release with the same features as Molpro 2023.1
 +==== Binaries for calculations on multiple nodes ====
 +
 +The Linux MPI-PR binary now supports parallel calculations on multiple computer nodes based on UCX (which must be installed on the cluster). Currently, multi-node calculations are restricted to closed-and open-shell DF-HF, DF-KS, and PNO-LCCSD(T). It is generally recommended to use the MPI-PR version for parallel calculations, since it is more stable than the sockets version and does not require GA preallocation (-G option). Note, however, that multi-node calculations can be very slow unless a fast network (e.g. Infiniband) is available.
  
 ==== Unrestricted coupled cluster ==== ==== Unrestricted coupled cluster ====
  
-Unrestricted UCCSD(T) based on UHF orbitals is now available.+Unrestricted UCCSD(T) and related methods based on UHF orbitals are now available, see section [[Open-shell coupled cluster theories|Open-shell coupled cluster theories]].
  
-==== Geometry optimization ====+==== Improved geometry optimization ====
  
-An improved geometry optimizer using natural internal coordinates is now available and used by default. +An improved geometry optimizer using natural internal coordinates is now available and used by default, see section [[Geometry optimization (OPTG)|Geometry optimization (OPTG)]]. New special options for this optimizer are described in section [[Geometry optimization (OPTG)#Options for the PQS optimizer|Options for the PQS optimizer]].
  
 ==== DFT Grids ==== ==== DFT Grids ====
  
-Rotationally invariant DFT grids have been implemented and used by default. This is achieved by rotating the grid of each atom dependent of its local environment.+Rotationally invariant DFT grids have been implemented and is used by default. This is achieved by rotating the grid of each atom dependent of its local environment (see section [[the_density_functional_program#Orientation of atomic grids (ORIENT)|Atomic grid orientation (ORIENT)]]). 
 + 
 +==== Treatment of core correlation in PNO methods ==== 
 + 
 +The algorithm for automatically sorting inner and outer core orbitals has been improved and new a new option ''LOC_OUTCORE=MIX'' has been added. See [[Local correlation methods with pair natural orbitals (PNOs)#Advanced options|Advanced options]] in section [[Local correlation methods with pair natural orbitals (PNOs)|Local correlation methods with pair natural orbitals (PNOs)]] for details. 
 + 
 +==== Nuclear-electronic orbital (NEO) methods ==== 
 + 
 +The multicomponent restricted NEO Hartree-Fock method has been implemented in Molpro. This allows for the quantum mechanical treatment of a selected number of protons concurrent with the electronic SCF. For more information, please consult the section [[Nuclear-electronic orbital method|Nuclear-electron orbital (NEO) method]]. 
 + 
 +==== Basis set extrapolation based on a DFT model ==== 
 + 
 +The basis set incompleteness error correction based on a DFT model by E. Giner and J. Toulouse ([[https://dx.doi.org/10.1021/acs.jpclett.9b01176|J. Phys. Chem. Lett.]] **10**, 2931 (2019)) has been implemented, see section [[Basis set extrapolation#Basis set incompleteness error correction using a DFT model of short-ranged electron interactions|Basis set incompleteness error correction]] for details. 
 + 
 +==== σ-functionals and RPA calculations with RIRPA code ==== 
 +The σ-functionals developed by Görling and coworkers ([[https://aip.scitation.org/doi/full/10.1063/5.0026849|J. Chem. Phys.]] 154, 014104 (2021), [[https://aip.scitation.org/doi/abs/10.1063/5.0059641|J. Chem. Phys.]] 155, 134111 (2021)) are implemented in the RIRPA code. See the corresponding section in the manual for details: [[Kohn-Sham random-phase approximation#RIRPA program | RIRPA program]]. σ-functionals are as fast as RPA, but provide more accurate results for many chemical properties. 
 + 
 +==== The CISPT2 method ==== 
 + 
 +A new variant of multi-reference perturbation theory, denoted cispt2, has been added. This adds a perturbative double correction to a MRCI-singles (MRCIS) calculation. The initial MRCIS relaxes the reference coefficients before generating the internally contracted doubles.  Valence excitation energies are more accurate than with CASPT2 or NEVPT2. 
 + 
 +==== Bug fixes in NEVPT2 ==== 
 + 
 +Some problems in NEVPT2 have been fixed, and tighter default integral screening thresholds for DF-NEVPT2 have been set. 
 + 
 +==== GUI gmolpro version 2.2.0 ==== 
 + 
 +Version 2.2.0 of the graphical user interface gmolpro is bundled with Molpro2023.2.0 . 
 +When installing gmolpro, then it is installed together with this Molpro version, and uses this version on the local machine. 
 + 
 +Due to moving to gtk2.24, the menu bar on Mac is better synchronised. 
 + 
 +Important: on some platforms such as openSUSE15.5, ''export LIBGL_ALWAYS_SOFTWARE=1'' or ''export MESA_LOADER_DRIVER_OVERRIDE=i965'' may be necessary before starting gmolpro , to avoid a crash (because of a bug in the Mesa library) 
 + 
 +Frequently asked question: 
 + 
 +Q: An optimisation (or frequency calculation) is performed, but the icon to open the optimsation (or frequency) window is greyed out, why? 
 + 
 +A: The GUI searches for orbitals, and generates a pulldown menu with a set of orbitals found. If there is more than one set of orbitals, then it may be necessary to load a different set of orbitals. If a corresponding optimisation (or frequency) calculation is found, then the icon to open the window will become clickable (and is not greyed out any more). 
 +===== New features of MOLPRO2022.3 ===== 
 ==== MPPX option ==== ==== MPPX option ====