Preconditioned conjugate gradient SCF

Just Got Here	7:05:59 AM PDT - Tue, Jun 4th 2013 Hi, the manual mentions that NWChem uses a preconditioned conjugate gradient algorithm for solving the SCF problem. Is the actual algorithm documented somewhere? (How to build the electronic hessian, etc.) Is the algorithm similar to VandeVondele & Hutter, JCP 118 4365 (2003)?

Just Got Here	7:19:15 AM PDT - Tue, Jun 4th 2013 Or is it the one by Voorhis and Head-Gordon in Mol. Phys. 100 1713 (2002)?

Forum Vet	8:39:35 AM PDT - Tue, Jun 4th 2013 See the paper,describing the algorithm: http://nwchemgit.github.io/index.php/Release62:Hartree-Fock_Theory_for_Molecules#cite_note-0 Bert

Just Got Here	9:10:12 AM PDT - Tue, Jun 4th 2013

Forum Regular	5:27:32 PM PDT - Tue, Jun 4th 2013 Hi, Our implementation is based on Journal of Computational Chemistry, Vol. 16, No. 10, 1291-1300 (1995) The approach precedes the work of VandeVondele and Hutter and Voorhis and Head-Gordon. There are similarities. The above paper describes the HF implementation. We have extended it to DFT as well. Best, -Niri

Forum >> NWChem's corner >> General Topics