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