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

Cumulative Simulation Users

743

4 28 33 39 43 50 56 58 64 69 75 83 89 117 122 134 139 150 222 229 240 249 259 275 283 303 323 337 344 364 372 382 398 406 420 429 432 447 458 465 472 484 498 505 519 531 539 549 556 572 585 597 602 607 629 674 715 725 741 743

Users By Organization Type
Type Users
Unidentified 655 (88.16%)
Educational - University 79 (10.63%)
National Lab 4 (0.54%)
Government Agency 3 (0.4%)
Educational - Pre-College 1 (0.13%)
Unemployed 1 (0.13%)
Users by Country of Residence
Country Users
us UNITED STATES 46 (63.01%)
in INDIA 16 (21.92%)
ae UNITED ARAB EMIRATES 2 (2.74%)
ru RUSSIAN FEDERATION 2 (2.74%)
kr KOREA, REPUBLIC OF 2 (2.74%)
sv EL SALVADOR 1 (1.37%)
fr FRANCE 1 (1.37%)
at AUSTRIA 1 (1.37%)
ua UKRAINE 1 (1.37%)
by BELARUS 1 (1.37%)

Simulation Runs

8,354

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 5981 5998 6116 6155 6242 6258 6374 6429 7299 8074 8280 8350 8354
Overview
Average Total
Wall Clock Time 2.06 hours 658.83 days
CPU time 29.58 minutes 157.33 days
Interaction Time 32.96 minutes 175.33 days