ab initio simulations with ORCA

By nicolas onofrio1, Alejandro Strachan1

1. Purdue University

ab initio and density functional theory calculations dedicated to molecular systems

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Version 1.3.2 - published on 14 Nov 2016

doi:10.4231/D3VT1GR06 cite this

Open source: license | download

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Usage

World usage

Location of all "ab initio simulations with ORCA" Users Since Its Posting

Simulation Users

340

4 28 33 39 43 50 56 58 64 69 75 83 89 117 122 134 139 150 222 229 240 249 259 275 283 303 323 337 340

Users By Organization Type
Type Users
Unidentified 276 (81.18%)
Educational - University 58 (17.06%)
National Lab 3 (0.88%)
Educational - Pre-College 1 (0.29%)
Unemployed 1 (0.29%)
Government Agency 1 (0.29%)
Users by Country of Residence
Country Users
us UNITED STATES 34 (61.82%)
in INDIA 11 (20%)
ru RUSSIAN FEDERATION 2 (3.64%)
ae UNITED ARAB EMIRATES 2 (3.64%)
dz ALGERIA 1 (1.82%)
fr FRANCE 1 (1.82%)
kr KOREA, REPUBLIC OF 1 (1.82%)
by BELARUS 1 (1.82%)
co COLOMBIA 1 (1.82%)
ua UKRAINE 1 (1.82%)

Simulation Runs

6,106

15 355 373 382 395 415 468 479 524 569 650 677 732 1937 2009 2175 2215 2383 3753 4350 4614 4697 4867 5093 5113 5481 5865 6099 6106
Overview
Average Total
Wall Clock Time 1.63 hours 316.61 days
CPU time 18.75 minutes 60.57 days
Interaction Time 24.39 minutes 78.81 days