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

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

546

4 28 33 39 43 50 56 58 64 69 75 83 89 117 122 134 139 150 222 229 240 249 259 275 283 303 323 337 344 364 372 382 398 406 420 429 432 447 458 465 472 484 498 505 519 531 539 546

Users By Organization Type
Type Users
Unidentified 470 (86.08%)
Educational - University 68 (12.45%)
National Lab 4 (0.73%)
Government Agency 2 (0.37%)
Educational - Pre-College 1 (0.18%)
Unemployed 1 (0.18%)
Users by Country of Residence
Country Users
us UNITED STATES 38 (59.38%)
in INDIA 15 (23.44%)
ru RUSSIAN FEDERATION 2 (3.13%)
ae UNITED ARAB EMIRATES 2 (3.13%)
kr KOREA, REPUBLIC OF 2 (3.13%)
dz ALGERIA 1 (1.56%)
tw TAIWAN 1 (1.56%)
fr FRANCE 1 (1.56%)
by BELARUS 1 (1.56%)
ro ROMANIA 1 (1.56%)

Simulation Runs

5,972

15 355 373 382 395 415 468 478 516 549 603 622 661 1517 1579 1689 1720 1835 2731 3158 3390 3446 3591 3735 3751 3980 4225 4364 4384 4489 4518 4569 4676 4882 4920 4946 4982 5134 5154 5173 5192 5229 5536 5665 5804 5917 5942 5972
Overview
Average Total
Wall Clock Time 2.7 hours 491.11 days
CPU time 40.1 minutes 121.65 days
Interaction Time 38.82 minutes 117.79 days