Differences

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--- features [2015/12/16 16:01] – tsaue
+++ features [2016/12/12 19:55] – hjaaj
@@ Line 1: / Line 1: @@
+==== New features in DIRAC16 ====
+  * RELCCSD expectation values. For more information, see [[http://dx.doi.org/10.1063/1.4966643|J. Chem. Phys. 145 (2016) 184107]] as well as test/cc_gradient for an example.
+  * Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP.
+== Change of defaults ==
+  * Negative denominators (e.g. appearing in core ionized systems) accepted in RELCCSD
+  * AOFOCK is now default if at least 25 MPI nodes (parallelizes better than SOFOCK). And .AOFOCK documented.
+== Corrections ==
+  * Error corrections and updates in isotope properties for the following atoms:
+    * Br isotope 2: quadrupole moment  .2620 ->  .2615
+    * Ag isotope 2: magnetic moment    .130563 -> -.130691 (note sign change)
+    * In isotope 2: quadrupole moment   .790 ->  .799
+    * Nd magnetic moments of isotopes 4 and 5 were interchanged: -0.065 -> -1.065 and -1.065 -> -0.065
+    * Gd: quadrupole moments of isotopes 4 and 5 updated: 1.36 -> 1.35 and 1.30 -> 1.27
+    * Ho isotope 1: quadrupole moment updated 3.49 -> 3.58
+    * Lu isotope 2: quadrupole moment updtaed 4.92 -> 4.97
+    * Hf isotope 1: mass was real*4, not real*8, thus 7 digits instead of 179.9465457D0 (i.e. approx 179.9465)
+    * Ta isotope 1: quadrupole moment added 0.00 -> 3,17
+    * Tl isotope 1: nuclear moment 1.63831461D0 -> 1.63821461D0 (typo, error 1.d-4)
+    * Pb isotope 3: nuclear moment 0.582583D0 -> 0.592583D0 (typo, error 1.d-2)
+    * Po isotope 1: nuclear moment added: 0.000 -> 0.688
+  * For other bug fixes compared to DIRAC15 we refer to CHANGELOG.rst in the main directory of the Dirac distribution.
+----
 ==== New features in DIRAC15 ====
@@ Line 20: / Line 48: @@
 == Improved compilation and testing ==
   * Configuration framework uses [Autocmake](http://autocmake.org).
+----
 ==== New features in DIRAC14 ====
@@ Line 28: / Line 58: @@
   * [[http://www.diracprogram.org/doc/release-14/tutorials/relci_q_corrections/q_corrections.html|+Q corrections]]  (size-consistency corrections) for KR-CI calculations
   * [[http://diracprogram.org/doc/release-14/start_guess/atomic_huckel.html|Extended Hückel method]] using atomic fragments for SCF start guess (alternative to [[http://www.diracprogram.org/doc/release-14/tutorials/start_/atomic_start.html|atomic start]])
+----
 ==== New features in DIRAC13 ====