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 1.3.3 - published on 22 Jan 2018

doi:10.4231/D32R3P00R cite this

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Usage

World usage

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

Simulation Users

371

4 28 33 39 43 50 56 58 64 69 75 83 89 117 122 134 139 150 222 229 240 249 259 275 283 303 323 337 344 364 371

Users By Organization Type
Type Users
Unidentified 304 (81.94%)
Educational - University 61 (16.44%)
National Lab 3 (0.81%)
Unemployed 1 (0.27%)
Government Agency 1 (0.27%)
Educational - Pre-College 1 (0.27%)
Users by Country of Residence
Country Users
us UNITED STATES 35 (61.4%)
in INDIA 12 (21.05%)
ae UNITED ARAB EMIRATES 2 (3.51%)
ru RUSSIAN FEDERATION 2 (3.51%)
fr FRANCE 1 (1.75%)
vn VIET NAM 1 (1.75%)
kr KOREA, REPUBLIC OF 1 (1.75%)
by BELARUS 1 (1.75%)
ro ROMANIA 1 (1.75%)
co COLOMBIA 1 (1.75%)

Simulation Runs

6,272

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 6100 6125 6247 6272
Overview
Average Total
Wall Clock Time 1.64 hours 325.33 days
CPU time 18.73 minutes 61.85 days
Interaction Time 24.35 minutes 80.42 days