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recent_changes [2025/10/25 07:20] – [Simplfied Input] wernerrecent_changes [2025/10/25 07:22] (current) – [New Option CCF12 in PNO-LCCSD(T)-F12] werner
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 ==== New Option CCF12 in PNO-LCCSD(T)-F12 ==== ==== New Option CCF12 in PNO-LCCSD(T)-F12 ====
  
-A new option has been added to the PNO program, see [[Options for F12 calculations]]. 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).+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 =====