Date: Fri, 10 Oct 2025 07:25:33 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 6aa84e4e0c56 - main - science/gcp: Improve pkg-descr Message-ID: <202510100725.59A7PX2e098547@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6aa84e4e0c567bb6b8064df51b6efc6cf941771d commit 6aa84e4e0c567bb6b8064df51b6efc6cf941771d Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2025-10-10 07:14:32 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2025-10-10 07:25:25 +0000 science/gcp: Improve pkg-descr --- science/gcp/pkg-descr | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/science/gcp/pkg-descr b/science/gcp/pkg-descr index 2f382bc095d9..07b8e2ada95b 100644 --- a/science/gcp/pkg-descr +++ b/science/gcp/pkg-descr @@ -1,2 +1,9 @@ -Geometrical Counter-Poise Correction -for quantum chemistry. +The gCP (Geometrical Counter-Poise) correction method is a way to deal +with the basis set superposition error (BSSE) in quantum chemical +calculations. + +The BSSE is a fundamental error that occurs in all practical electronic +structure calculations that use finite basis sets. The gCP is a +semi-empirical method that is much more efficient than the standard +Boys-Bernardi counterpoise (BB-CP) correction, especially for geometry +optimizations.home | help
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