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--- recent_changes [2026/04/29 11:54] – basis set changes JKFIT doll
+++ recent_changes [2026/07/27 15:06] (current) – external edit 127.0.0.1
@@ Line 9: / Line 9: @@
 ===== New features of MOLPRO2026.1 =====
-Basis set library:
+==== Fitting basis sets ====
-In JK density fitting, for the elements Ga-Kr, cc-pVDZ-JKFIT and aug-cc-pVDZ-JKFIT had been used as default, when cc-pVDZ and aug-cc-pVDZ orbital basis sets were chosen. They have been removed. cc-pVTZ-JKFIT and aug-cc-pVTZ-JKFIT are now used instead.
+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.
-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.
+==== 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 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.
+===== GUI gmolpro 2.11.0 =====
+gmolpro version 2.11.0 should be used together with Molpro2026.1. On Mac, the package you download is already bundled with this Molpro version. Because of changes in the basis set library, Molpro2026.1 should not be used with older versions of gmolpro.
 ===== New features of MOLPRO2025.4 =====