Add description of relativistic integrals

This commit is contained in:
Kenneth Dyall 2000-01-03 20:18:03 +00:00
parent 8a4fe43971
commit 0db3f5ebfd

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@ -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: