Differences

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--- recent_changes [2026/04/30 06:37] – [New features of MOLPRO2026.1] doll
+++ recent_changes [2026/05/14 14:32] (current) – [Douglas-Kroll-Hess calculations] werner
@@ Line 9: / Line 9: @@
 ===== New features of MOLPRO2026.1 =====
-Basis set library:
+==== Fitting basis sets ====
+If density fitting (DF) basis sets or resolution of the identity (RI) basis sets for F12 calculations are defined in a basis set block, and the set names correspond to the contexts, these sets are now used automatically in the programs where needed. This concerns sets named JFIT, JKFIT, MP2FIT, CCSDFIT,  OPTRI, and CABS.
+==== Basis set library ====
 For the elements Ga-Kr, cc-pVDZ-JKFIT and aug-cc-pVDZ-JKFIT have been removed.
 cc-pVTZ-JKFIT and aug-cc-pVTZ-JKFIT are now used instead, when cc-pVDZ and aug-cc-pVDZ orbital basis sets are chosen and JK fitting is done.
-def2-SVP-JKFIT and def2-ASVP-JKFIT basis sets are now the same ones as in Turbomole. In earlier Molpro versions, the highest angular momentum had been omitted.
+def2-SVP-JKFIT basis sets are now the same ones as in Turbomole. In earlier Molpro versions, the highest angular momentum had been omitted, but this could lead to large errors. def2-ASVP-JKFIT (def2-SVP-JKFIT as in Turbomole plus a diffuse exponent for each angular momentum) has been adjusted analogously.
+Some basis sets for the atomic density guess in HF/KS have been improved.
+==== Douglas-Kroll-Hess calculations ====
+DK is now activated automatically if a -DK, -DK3, or -X2C basis set is given. In this case the same basis type must be used for all atoms, otherwise an error occurs. By default, DKHO=2 is set for -DK basis sets, DKHO=3 for -DK3 basis sets, and DKHO=101 for -X2C basis sets. These settings can be overwritten by setting variable DKHO, which then has preference. The DK Hamiltonian can be disabled by setting variable DKOLL=0.
+==== Intermolecular interactions ====
+The input for the monomers in the INTERACT program has been generalised. It is now possible to define the monomers manually.
 ===== New features of MOLPRO2025.4 =====