{ "meta": { "api_type": "NWO Projects API", "version": "1.0.2", "licence": { "name": "CC0 1.0 Universal", "url": "https://creativecommons.org/publicdomain/zero/1.0", "description": "To the extent possible under law, all copyright and related or neighbouring rights have been waived worldwide to the data made available through this API." }, "documentation": "https://doi.org/10.5281/zenodo.14918287", "release_date": "2025-08-20T00:00:00", "funder": "https://doi.org/10.13039/501100003246", "ror_id": "https://ror.org/04jsz6e67", "date": "2026-11-05T00:00:00", "count": 1, "per_page": 100, "pages": 1, "page": 1 }, "projects": [ { "project_id": "SH-028-11", "title": "Quantum Chemisch Rekenen Vervolg", "funding_scheme_id": 2270, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2011 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2011-09-06T00:00:00", "end_date": "2012-12-04T00:00:00", "reporting_year": 2011, "summary_nl": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation, geometries, potential energy surfaces and various molecular properties. We explore new methods and extend our computer-codes for this purpose. The supercomputer gives us the opportunity to perform studies of a size that would be impossible locally.\nThe large memory available on Huygens, with 4 Gbytes per processors is important in (at least) two ways:\nThe memory can be used to store the 2-electron integrals in core (in core SCF)\nThis is now commonly done in many calculations. This way the IO required to write and read the integrals is avoided, while there is no overhead like there is in direct SCF calculations. \nHowever, this can still be improved to become a semi direct method.\nWe can use the shared memory of a node (> 100 Gbyte) to store our Fock and Density matrices and orbitals. This allows us to use some 60000 orbitals, which is useful in calculating the potential in a rather large molecule (Bird-Flu - DEISA project). One iteration takes 20 hours over 512 processors (cores). ? power5.\nWe ask for time on LISA, if available, since I and my group members don ?t trust Huygens anymore.\n", "summary_en": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation, geometries, potential energy surfaces and various molecular properties. We explore new methods and extend our computer-codes for this purpose. The supercomputer gives us the opportunity to perform studies of a size that would be impossible locally.\nThe large memory available on Huygens, with 4 Gbytes per processors is important in (at least) two ways:\nThe memory can be used to store the 2-electron integrals in core (in core SCF)\nThis is now commonly done in many calculations. This way the IO required to write and read the integrals is avoided, while there is no overhead like there is in direct SCF calculations. \nHowever, this can still be improved to become a semi direct method.\nWe can use the shared memory of a node (> 100 Gbyte) to store our Fock and Density matrices and orbitals. This allows us to use some 60000 orbitals, which is useful in calculating the potential in a rather large molecule (Bird-Flu - DEISA project). One iteration takes 20 hours over 512 processors (cores). ? power5.\nWe ask for time on LISA, if available, since I and my group members don ?t trust Huygens anymore.\n", "project_members": [ { "role": "Project leader", "member_id": 104182, "last_name": "Lenthe", "degree_pre_nominal": "dr.", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Debye Instituut voor Nanomaterialen Wetenschap||Soft Condensed Matter and Biophysics", "organisation_id": 81096, "ror": "https://ror.org/04pp8hn57", "active": false }, { "role": "Main Applicant", "member_id": 104182, "last_name": "Lenthe", "degree_pre_nominal": "dr.", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Debye Instituut voor Nanomaterialen Wetenschap||Soft Condensed Matter and Biophysics", "organisation_id": 81096, "ror": "https://ror.org/04pp8hn57", "active": true } ], "products": [ { "title": "Resonance and Aromaticity: An Ab Initio Valence Bond Approach", "year": 2012, "edition": "116", "start": 4778, "end": 4788, "type": "Wetenschappelijk artikel", "journal_title": "J. Phys. Chem. A", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 2 }, { "last_name": "Havenith", "initials": "R.W.A.", "first_name": "Remco", "role": "Auteur", "index_number": 3 }, { "last_name": "Rashid", "initials": "Z.", "role": "Auteur", "index_number": 1 } ] }, { "title": "Reduction of Cu(II) and Zn( II) to neutral metal atoms during dissociation of base ... metal monohydride complex ions", "year": 2011, "edition": "46", "start": 1199, "end": 1202, "type": "Wetenschappelijk artikel", "journal_title": "J. Mass Spectrom.", "authors": [ { "last_name": "Ruttink", "initials": "P. J. A.", "first_name": "Paul", "role": "Auteur", "index_number": 1 }, { "last_name": "Burgers", "initials": "P. C.", "first_name": "Peter", "role": "Auteur", "index_number": 4 }, { "last_name": "Luider", "initials": "T. M.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Complexation of divalent metal ions with diols in the presence of anion auxiliary ligands: nickel and zinc induced oxidation of ethylene glycol to glycolaldehyde", "year": 2012, "edition": "47", "start": 869, "end": 874, "type": "Wetenschappelijk artikel", "journal_title": "J. Mass Spectrom.", "authors": [ { "last_name": "Burgers", "initials": "P. C.", "first_name": "Peter", "role": "Auteur", "index_number": 4 }, { "last_name": "Luider", "initials": "T.M.", "first_name": "Theo", "role": "Auteur", "index_number": 3 }, { "last_name": "Ruttink", "initials": "P.J.A.", "role": "Auteur", "index_number": 1 }, { "last_name": "Dekker", "initials": "L.J.M.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Structure and dissociation characteristics of metal chloride anion clusters containing redox-active metal ions studied by laser desorption and electrospray ionization mass spectrometry and ab initio calculations", "year": 2011, "edition": "46", "start": 223, "end": 229, "type": "Wetenschappelijk artikel", "journal_title": "J. Mass Spectrom.", "authors": [ { "last_name": "Burgers", "initials": "P.A.", "first_name": "Peter", "role": "Auteur", "index_number": 4 }, { "last_name": "Luider", "initials": "T.M.", "first_name": "Theo", "role": "Auteur", "index_number": 3 }, { "last_name": "Ruttink", "initials": "P.J.A.", "role": "Auteur", "index_number": 1 }, { "last_name": "Terlouw", "initials": "J. K.", "role": "Auteur", "index_number": 2 } ] } ] } ] }