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recent_changes [2025/07/31 13:38] – [Improved PNO domain selection in PNO-LCCSD(T)-F12] wernerrecent_changes [2025/10/25 07:22] (current) – [New Option CCF12 in PNO-LCCSD(T)-F12] werner
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 +===== New features of MOLPRO2025.4 =====
 +
 +Bugfixes
 +
 +==== Simplfied Input ====
 +
 +A simplified one-line input for standard calculations has been added, see [[Quickstart|QuickStart]].
 +
 +==== New Option CCF12 in PNO-LCCSD(T)-F12 ====
 +
 +A new option has been added to the PNO program, see [[Local correlation methods with pair natural orbitals (PNOs)#Options for F12 calculations|Options for F12 calculations in PNO-LCCSD(T)-F12]]. With CCF12=0  F12 is not included in the PNO-LCCSD step and the MP2 F12 correction is added to the PNO-LCCSD and PNO-LCCSD(T) energies. This is similar to a ''focal point'' approximation, where the high-level calculation is PNO-LMP2-F12 and the low-level one PNO-LCCSD(T).
 ===== New features of MOLPRO2025.3 ===== ===== New features of MOLPRO2025.3 =====
  
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   * Export geometry, basis set and orbitals to a [[https://trex-coe.github.io/trexio/|TREXIO]] file.   * Export geometry, basis set and orbitals to a [[https://trex-coe.github.io/trexio/|TREXIO]] file.
   * [[https://molpro.github.io/pymolpro/pymolpro.html#pymolpro.ASEMolpro|Prepare and launch Molpro runs]] within the [[https://wiki.fysik.dtu.dk/ase/|Atomic Simulation Environment (ASE)]]   * [[https://molpro.github.io/pymolpro/pymolpro.html#pymolpro.ASEMolpro|Prepare and launch Molpro runs]] within the [[https://wiki.fysik.dtu.dk/ase/|Atomic Simulation Environment (ASE)]]
 +
 +=====  GUI gmolpro 2.9.0 =====
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 +gmolpro version 2.9.0 should be used together with Molpro2025.3. On Mac, the package you download is already bundled with this Molpro version.
  
 =====  GUI gmolpro 2.8.0 ===== =====  GUI gmolpro 2.8.0 =====
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 Molpro versions beyond 2025.1 will need gmolpro version at least 2.7.0 because the xml file will be split in xml and xml-sidecar Molpro versions beyond 2025.1 will need gmolpro version at least 2.7.0 because the xml file will be split in xml and xml-sidecar
 +
 +==== Bug fixes ====
 +
 +A bug has been fixed where double hybrid DFT calculations gave different results in serial and parallel calculations. The scaling factor to the MP2 correlation energy is now applied both in serial and in parallel mode (before it was only applied in serial DH calculations). See section [[the_density_functional_program#Double-hybrid functionals (DH, DSDH)|Double-hybrid functionals (DH, DSDH)]] for more info.
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 ===== New features of MOLPRO2025.2 ===== ===== New features of MOLPRO2025.2 =====
 ==== Interact ==== ==== Interact ====
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   * A new variant of the SO-SCI optimization is available for the RHF case. It optimizes all AVAS orbitals quadratically and is called by ''{RHF,SO-SCI-ACTIVE}''.   * A new variant of the SO-SCI optimization is available for the RHF case. It optimizes all AVAS orbitals quadratically and is called by ''{RHF,SO-SCI-ACTIVE}''.
  
-The ''SO-SCI'' option significantly improves convergence and is recommended in difficult cases. The cost may even be lower than for standard ROHF or CAHF calculations, since the number of iterations is reduced. Furthermore, the probability of convergence to local minima or saddle points is much reduced.+The ''SO-SCI'' option significantly improves convergence and is recommended in difficult cases. The cost may even be lower than for standard open-shell RHF or CAHF calculations, since the number of iterations is reduced. Furthermore, the probability of convergence to local minima or saddle points is much reduced.
    
 See section [[the_scf_program#options_for_the_so-sci_optimization|options for the SO-SCI optimization]] for more details and options. See section [[the_scf_program#options_for_the_so-sci_optimization|options for the SO-SCI optimization]] for more details and options.
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   * The old version can still be used by specifying option "old", e.g. hf,old.   * The old version can still be used by specifying option "old", e.g. hf,old.
  
-  * Optionally, the hybrid second-order/super-ci method (so-sci) can be used in difficult cases (hf,so-sci). In open-shell cases this converges more robustly than the standard ROHF procedure.+  * Optionally, the hybrid second-order/super-ci method (so-sci) can be used in difficult cases (hf,so-sci). In open-shell cases this converges more robustly than the standard open-shell RHF procedure.
  
 ==== MCSCF/CASSCF ==== ==== MCSCF/CASSCF ====