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recent_changes [2025/09/19 13:40] – [SCF program] dollrecent_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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   * 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 RHF 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 ====