{
  "meta": {
    "api_type": "NWO Projects API",
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      "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": "2026-11-03T00:00:00",
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  "projects": [
    {
      "project_id": "SH-028-13",
      "title": "Quantum Chemisch Rekenen nogmaals",
      "funding_scheme_id": 2272,
      "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2013 EW",
      "department": "Exacte en Natuurwetenschappen",
      "sub_department": "Exacte Wetenschappen",
      "start_date": "2013-11-01T00:00:00",
      "end_date": "2015-04-04T00:00:00",
      "reporting_year": 2013,
      "summary_nl": "1. 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  is important in (at least) three ways:\n- The 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 to/from disk 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.\n- We 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) (Huygens-power5). We now hope to do better, with bigger basis sets (Double Zeta or better).\n- We can use the bigger memory as a faster IO.\n",
      "summary_en": "1. 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  is important in (at least) three ways:\n- The 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 to/from disk 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.\n- We 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) (Huygens-power5). We now hope to do better, with bigger basis sets (Double Zeta or better).\n- We can use the bigger memory as a faster IO.\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||Theoretische Chemie",
          "organisation_id": 81080,
          "ror": "https://ror.org/04pp8hn57",
          "active": false
        },
        {
          "role": "Researcher",
          "member_id": 544509,
          "last_name": "Niet Bekend",
          "initials": "N.B.",
          "organisation": "Onbekend",
          "organisation_id": 5229,
          "ror": "-",
          "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
        }
      ]
    }
  ]
}