From 0db3f5ebfd9e4d04cfb0f37726f9d79aa61a957d Mon Sep 17 00:00:00 2001 From: Kenneth Dyall Date: Mon, 3 Jan 2000 20:18:03 +0000 Subject: [PATCH] Add description of relativistic integrals --- release.notes.4.0 | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/release.notes.4.0 b/release.notes.4.0 index d7ea5c413e..23092d1ea8 100644 --- a/release.notes.4.0 +++ b/release.notes.4.0 @@ -20,6 +20,9 @@ Additional major additions to the capabilities include: o The Douglas-Kroll(-Hess) approach is implemented. It can be used at all levels of theory. Gradients have been implementing allowing for Douglas-Kroll including geometry optimizations and frequencies + o Inclusion of code to evaluate relativistic integrals based on Dyall's modified Dirac + (DmD) equation. This provides a one-electron approximation very similar to the + Douglas-Kroll-Hess approach. Gradients are also available for this method. Again, for each of these capabilities, the user is referred to the User Manual for more information. @@ -30,7 +33,7 @@ information is generally available in the User Manual. Task level directives: - o + o Addition of RELATIVISTIC directive to control evaluation of relativistic integrals. Initial orbital Guess: @@ -41,11 +44,12 @@ Basis Sets: o Basis set library has been updated to include all new basis sets at the EMSL Gaussian Basis Set Order Form page of David Feller (http://www.emsl.pnl.gov:2080/forms/basisform.html) + o Relativistic contractions of the cc-pvnz, n = 2--5, basis sets for the DmD + approximations. Geometry: o Inclusion of a finite Gaussian nuclear charge distribution. - o DFT: @@ -90,6 +94,7 @@ MD: Integral changes: o Douglas-Kroll(-Hess) integral routines have been added. + o Relativistic one-electron integral routines for the DmD approach have been added. Tests, manuals and misc script changes: