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

1,347

4 28 33 39 43 50 56 58 64 69 75 83 89 117 122 134 139 150 222 229 240 249 259 275 283 303 323 337 344 364 372 382 398 406 420 429 432 447 458 465 472 484 498 505 519 531 539 549 556 572 585 597 602 607 629 674 715 725 741 762 777 793 801 811 823 837 875 888 907 917 928 933 945 967 973 980 986 995 1,004 1,013 1,077 1,090 1,096 1,102 1,108 1,150 1,167 1,178 1,188 1,196 1,202 1,211 1,219 1,227 1,237 1,245 1,258 1,278 1,288 1,302 1,311 1,319 1,334 1,347

Simulation Runs

11,883

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 8402 8526 8601 8633 8647 8668 8689 9326 9984 10133 10180 10203 10215 10241 10375 10383 10394 10408 10428 10451 10476 11082 11162 11170 11183 11198 11307 11357 11393 11416 11435 11446 11467 11486 11505 11527 11545 11566 11712 11739 11759 11786 11808 11846 11883
Overview
Average Total
Wall Clock Time 6.93 hours 3757.21 days
CPU time 19.82 minutes 179.03 days
Interaction Time 30.19 minutes 272.75 days