Differences

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--- features [2017/12/12 12:38] – tsaue
+++ features [2017/12/12 12:39] – tsaue
@@ Line 37: / Line 37: @@
   * Restart for RELCCSD. Contributor: Andre Gomes. See the keyword [[http://diracprogram.org/doc/release-17/manual/wave_function/relccsd.html#restart|.RESTART]] and the section [[http://diracprogram.org/doc/release-17/manual/wave_function/relccsd.html#ccrestart|*CCRESTART]]
-==== Performance Improvements ====
+== Performance Improvements ==
-  * Restored integral screening (Hans Jørgen)
+  * Restored integral screening. Contributor: Hans Jørgen Aagaard Jensen
-  * POLPRP module + Davidson diagonalizer now parallel (Markus)
+  * POLPRP module + Davidson diagonalizer now parallel. Contributor: Markus Pernpointner
-==== Corrections ====
+== Corrections ==
   * Fixed errors for quaternion symmetries in 2-electron MO integrals used in CI calculations with GASCIP. It is now possible to do CI calculations with GASCIP for C1 symmetry (i.e. no symmetry).
@@ Line 48: / Line 48: @@
   * Fixed compilation of XCFun on Mac OS X High Sierra.
-==== Change of defaults ====
+== Change of defaults ==
-  * Change of final (open shell) orbital energies + SCF cycle modification (HJ+Trond)
+  * Change of final (open shell) orbital energies + SCF cycle modification. Contributors: Hans Jørgen Aagaard Jensen and Trond Saue
   * .SKIPEP is now default for KR-MCSCF, new keyword [[http://diracprogram.org/doc/release-17/manual/wave_function/krmcscf.html#withep|.WITHEP]] to include e-p rotations
-==== Basis set news ====
+== Basis set news ==
   * Added the RPF-4Z and aug-RPF-4Z basis sets for f-elements to the already existing files with sets for s, p and d elements. Deleted the aug-RPF-3Z set as that was not an official set.
   * Fixed the p exponents for Na in the dyall 4z basis sets to match the archive. The changes are small so should not significantly affect results.