From 7c4334f4b59c68614c9b96bc3a8177324f2c7c0d Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 14 Jul 2023 12:12:26 -0700 Subject: [PATCH] hessian --- Hessians-and-Vibrational-Frequencies.md | 10 ++-------- refs.bib | 10 ++++++++++ 2 files changed, 12 insertions(+), 8 deletions(-) diff --git a/Hessians-and-Vibrational-Frequencies.md b/Hessians-and-Vibrational-Frequencies.md index 3f8980ba..82f0468c 100644 --- a/Hessians-and-Vibrational-Frequencies.md +++ b/Hessians-and-Vibrational-Frequencies.md @@ -4,7 +4,7 @@ This section relates to the computation of analytic hessians which are available for open and closed shell SCF, except ROHF and for closed -shell and unrestricted open shell DFT [1]. Analytic hessians are not +shell and unrestricted open shell DFT [@johnson1994]. Analytic hessians are not currently available for SCF or DFT calculations relativistic all-electron methodologies or for charge fitting with DFT. The current algorithm is fully in-core and does not use symmetry. @@ -357,10 +357,4 @@ task scf freq ``` ## References - - - -1. Johnson, B.G. and Frisch, M.J. (1994) "An implementation of analytic - second derivatives of the gradient-corrected density functional - energy", *Journal of Chemical Physics* **100** 7429-7442, - DOI:[10.1063/1.466887](http://dx.doi.org/10.1063/1.466887) +///Footnotes Go Here/// diff --git a/refs.bib b/refs.bib index f7d0c7de..340341af 100644 --- a/refs.bib +++ b/refs.bib @@ -1845,5 +1845,15 @@ @Article{dunlap1979 volume = {71}, doi = {10.1063/1.438313}, } +@Article{johnson1994, + author = {B. G. Johnson and M. J. Frisch}, + journal = {The Journal of Chemical Physics}, + title = {An implementation of analytic second derivatives of the gradient-corrected density functional energy}, + year = {1994}, + number = {10}, + pages = {7429--7442}, + volume = {100}, + doi = {10.1063/1.466887}, +} @Comment{jabref-meta: databaseType:bibtex;}