Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
recent_changes [2025/07/31 12:59] – [Enhanced interface with other codes] peterkrecent_changes [2025/10/25 07:22] (current) – [New Option CCF12 in PNO-LCCSD(T)-F12] werner
Line 5: Line 5:
 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.
  
-=====  GUI gmolpro 2.8.0 ===== 
  
-gmolpro version 2.8.0 should be used together with Molpro2025.2. On Mac, the package you download is already bundled with this Molpro version. 
  
-The basis set library of Molpro had been extended, and gmolpro has been correspondingly adjusted. +===== New features of MOLPRO2025.4 =====
  
 +Bugfixes
  
-=====  GUI gmolpro 2.7.0 =====+==== Simplfied Input ====
  
-gmolpro version 2.7.0 should be used together with Molpro2025.1. On Mac, the package you download is already bundled with this Molpro version. On Linux, gmolpro does not come bundled with Molpro, and you need a separate installation of Molpro.+A simplified one-line input for standard calculations has been added, see [[Quickstart|QuickStart]].
  
-A trajectory can be visualised, i.e. a set of xyz files appended to each other. +==== New Option CCF12 in PNO-LCCSD(T)-F12 ====
-In the builder window, do ''Geometry/Import to builder window...''+
  
-The box in which orbitals are plotted can be enlarged so that very diffuse orbitals can be plotted. +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).
- +
-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+
 ===== New features of MOLPRO2025.3 ===== ===== New features of MOLPRO2025.3 =====
  
Line 35: Line 31:
 ==== Improved PNO domain selection in PNO-LCCSD(T)-F12 ==== ==== Improved PNO domain selection in PNO-LCCSD(T)-F12 ====
  
-A new option **''SORTPNO''** has been added to the PNO program (see [[local_correlation_methods_with_pair_natural_orbitals_pnos#Options for PAO/OSV/PNO generation]] for details). If this is given, first all PNOs that satisfy the occupation number criterion are added. Then further PNOs are added until the energy completeness criterion is also satisfied. With ''SORTPAO'' these PNOs are added in the order of decreasing semi-canonical energy contributions (rather than in the order of decreasing occupation numbers). In some cases this leads to a drastic reduction of some domains. For backward compatibility, the ''SORTPNO'' option is not used by default. Additionally, there a a new option **''EPNO_MIN=//value//''**. PNOs which have semi-canonical energy contributions smaller than the given value are omitted. The default value is zero.+A new option **''SORTPNO''** has been added to the PNO program (see [[local_correlation_methods_with_pair_natural_orbitals_pnos#Options for PAO/OSV/PNO generation]] for details). If this is given, first all PNOs that satisfy the occupation number criterion are added. Then further PNOs are added until the energy completeness criterion is also satisfied. With ''SORTPAO'' these PNOs are added in the order of decreasing semi-canonical energy contributions (rather than in the order of decreasing occupation numbers). In some cases this leads to a drastic reduction of some domains. For backward compatibility, please set PNO option ''SORTPNO=0''. Additionally, there a a new option **''EPNO_MIN=//value//''**. PNOs which have semi-canonical energy contributions smaller than the given value are omitted. The default value is zero.
  
 ==== Additional options in the PNO region program ==== ==== Additional options in the PNO region program ====
Line 64: Line 60:
   * 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 =====
 +
 +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 =====
 +
 +gmolpro version 2.8.0 should be used together with Molpro2025.2. On Mac, the package you download is already bundled with this Molpro version.
 +
 +The basis set library of Molpro had been extended, and gmolpro has been correspondingly adjusted. 
 +
 +=====  GUI gmolpro 2.7.0 =====
 +
 +gmolpro version 2.7.0 should be used together with Molpro2025.1. On Mac, the package you download is already bundled with this Molpro version. On Linux, gmolpro does not come bundled with Molpro, and you need a separate installation of Molpro.
 +
 +A trajectory can be visualised, i.e. a set of xyz files appended to each other.
 +In the builder window, do ''Geometry/Import to builder window...''
 +
 +The box in which orbitals are plotted can be enlarged so that very diffuse orbitals can be plotted.
 +
 +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.
 +
 +
 +
 +
 +
  
 ===== New features of MOLPRO2025.2 ===== ===== New features of MOLPRO2025.2 =====
Line 366: Line 392:
   * 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.
Line 443: Line 469:
   * 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 ====