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cp2k/data/BASIS_PERIODIC_GW
Jan Wilhelm f45a645518
new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052) 
Co-authored-by: JWilhelm <jan.wilhelm@ur.de>
2023-10-19 11:19:47 +02:00

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# Collection of basis sets for performing periodic GW calculations (see e.g. https://doi.org/10.48550/arXiv.2306.16066)
S TZVP-MOLOPT-GTH_upscaled
1
2 0 2 7 3 3 1
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800
0.140000000000 -0.006153719788 -1.389265392676 1.463422679188 -0.100346887596 -2.860508493755 1.317536473367 0.077082471341
0.120000000000 0.007699853904 1.738321036088 -1.831110485680 0.125559239102 3.579216839934 -1.648570085703 -0.096449592823
Se TZVP-MOLOPT-GTH_upscaled
1
2 0 2 4 3 3 1
1.46568927 0.35746341 -0.07509837 0.70630616 0.30323680 0.13592115 0.56497703 0.19401975
1.02975238 -0.11260430 0.15209634 -0.59649191 -0.37290958 -0.18161402 -0.63166046 -0.46580330
0.30357547 -0.77975852 -0.57237509 0.20198637 -0.83100444 -0.19074224 0.52205408 -0.80188089
0.10717315 -0.50151453 0.80225538 0.32331180 -0.28003129 0.95507025 -0.09625780 -0.31995415
Mo TZVP-MOLOPT-GTH_upscaled
1
2 0 3 7 4 3 3 1
2.54027325 -0.65227950 0.10428684 0.09975416 0.07859342 0.53134951 0.04318302 0.08676828 -0.25566595 0.14906536 0.01368130 0.10155131
1.99999622 0.42176470 -0.27351727 -0.41870451 0.32739264 -0.69149528 0.04469464 0.01112396 0.49550220 -0.28650550 0.02537894 -0.15779649
0.89404038 0.57037551 0.31293142 0.55221418 -0.25078936 -0.42766148 -0.16814611 -0.00216873 0.36867389 -0.22622605 0.65952656 -0.42501398
0.43925661 0.25070898 0.07242327 -0.43545118 0.13520490 -0.13369209 -0.11448261 -0.65471603 0.51040400 -0.31475269 -0.33534947 -0.74317833
0.18949780 0.05897561 -0.60445662 0.21592943 -0.38961992 0.11299613 -0.85128438 -0.12840758 0.50659864 0.67910446 -0.06271397 -0.45228422
0.11000000 0.16823064 5.07607648 -2.21735345 -2.08706123 0.51729057 3.62821691 -3.97500074 -1.21419336 -4.11340824 -1.01615544 0.65720448
0.10000000 -0.24221580 -5.94085447 2.24354443 1.86027318 -0.49142950 -4.25537646 4.20295212 1.47684873 4.72058495 0.70117519 -0.85956218
W TZVP-MOLOPT-GTH_upscaled
1
2 0 3 7 4 3 3 1
3.10325388 0.21798755 -0.46438057 0.40585382 0.40534198 0.66650902 -0.04446624 0.12315026 -0.00963329 0.01111486 0.41567558 -0.15862991
2.89383549 0.26457102 0.38480425 -0.25744555 -0.48421334 -0.59960581 0.07183051 -0.10326378 0.03175508 -0.02581145 -0.46635587 0.20517697
1.10615060 -0.82245012 0.04944887 -0.15584086 0.22579325 -0.35727819 -0.18736271 0.41780002 0.51490603 -0.32931474 0.20590641 -0.27242028
0.50110036 -0.42957817 -0.13336299 0.06658581 -0.37660333 -0.25859098 -0.03295723 0.11955821 0.63723035 -0.44981410 -0.00474674 -0.77388941
0.21444659 0.12284757 0.32604125 -0.53783797 0.61985512 -0.03979800 0.33970490 -0.79222476 0.45607500 0.50000990 -0.56361668 -0.50374793
0.14000000 0.27565144 -2.45422322 -2.30852170 -0.53476980 -0.04033947 -3.15287683 -1.36506637 -1.18930251 -2.27605881 -1.71750362 0.26312582
0.12000000 -0.35387745 3.15069737 2.96364779 0.68652997 0.05178724 4.04761907 1.75245307 1.52680989 2.92197238 2.20490707 -0.33779724
# RI basis sets, inspired from def2-SV(P)-RIFIT, see EMSL database
S RI
12
1 0 0 1 1
2.06400626 1.0000000
1 0 0 1 1
0.93603209 1.0000000
1 0 0 1 1
0.38913549 1.0000000
1 0 0 1 1
0.25000000 1.0000000
1 1 1 1 1
2.62578939 1.0000000
1 1 1 1 1
1.17330564 1.0000000
1 1 1 1 1
0.63125153 1.0000000
1 1 1 1 1
0.25000000 1.0000000
1 2 2 1 1
1.11538470 1.0000000
1 2 2 1 1
0.60336661 1.0000000
1 2 2 1 1
0.25000000 1.0000000
1 3 3 1 1
.71106020 1.0000000
Se RI
12
1 0 0 1 1
2.07797730 1.0000000
1 0 0 1 1
.57258705 1.0000000
1 0 0 1 1
.36861789 1.0000000
1 0 0 1 1
.26000000 1.0000000
1 1 1 1 1
1.70513080 1.0000000
1 1 1 1 1
1.00255520 1.0000000
1 1 1 1 1
.52296061 1.0000000
1 1 1 1 1
.26000000 1.0000000
1 2 2 1 1
1.33963180 1.0000000
1 2 2 1 1
.49294005 1.0000000
1 2 2 1 1
.26000000 1.0000000
1 3 3 1 1
.71106020 1.0000000
Mo RI
17
1 0 0 1 1
2.19798331 1.0000000
1 0 0 1 1
1.09216673 1.0000000
1 0 0 1 1
0.61908262 1.0000000
1 0 0 1 1
0.36039191 1.0000000
1 0 0 1 1
0.21000000 1.0000000
1 1 1 1 1
2.10066062 1.0000000
1 1 1 1 1
1.39070115 1.0000000
1 1 1 1 1
0.49877762 1.0000000
1 1 1 1 1
0.21000000 1.0000000
1 2 2 1 1
2.30259649 1.0000000
1 2 2 1 1
1.43917051 1.0000000
1 2 2 1 1
0.57669780 1.0000000
1 2 2 1 1
0.34695601 1.0000000
1 3 3 1 1
1.10362819 1.0000000
1 3 3 1 1
0.41052263 1.0000000
1 4 4 1 1
1.61595313 1.0000000
1 4 4 1 1
0.57000000 1.0000000
W RI
16
1 0 0 1 1
2.10191 1.0000000
1 0 0 1 1
1.46637 1.0000000
1 0 0 1 1
0.64898 1.0000000
1 0 0 1 1
0.42463 1.0000000
1 0 0 1 1
0.24000 1.0000000
1 1 1 1 1
1.93929 1.0000000
1 1 1 1 1
0.96749 1.0000000
1 1 1 1 1
0.25000 1.0000000
1 2 2 1 1
2.48417 1.0000000
1 2 2 1 1
1.17975 1.0000000
1 2 2 1 1
0.71909 1.0000000
1 2 2 1 1
0.30402 1.0000000
1 3 3 1 1
1.28107 1.0000000
1 3 3 1 1
0.25321 1.0000000
1 4 4 1 1
0.91448 1.0000000
1 4 4 1 1
0.36503 1.0000000
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