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Advances in methods and algorithms in a modern quantum chemistry program package.
Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12.
Phys Chem Chem Phys. 2006.
PMID: 16902710
Review.
Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules.
Chang R, Barile PA, Maslen PE.
Chang R, et al. Among authors: maslen pe.
J Chem Phys. 2004 May 8;120(18):8379-88. doi: 10.1063/1.1683093.
J Chem Phys. 2004.
PMID: 15267761
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Geometry optimization of molecular clusters and complexes using scaled internal coordinates.
Maslen PE.
Maslen PE.
J Chem Phys. 2005 Jan 1;122(1):14104. doi: 10.1063/1.1829043.
J Chem Phys. 2005.
PMID: 15638639
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