Hi, Yes, you can. There's a legacy bug (or feature) in the code that we need to address. Here's a simple example to work around this issue.
Best,
-Niri
niri.govind@pnl.gov
geometry
br1 0.0 0.0 0.0
br2 1.0 1.0 1.0
...
end
basis spherical
- All electron basis for Br1
Br1 S
2510168.1813580 0.0005870
255920.3014160 0.0025540
42926.7816130 0.0093620
9598.4987220 0.0324940
2631.0117200 0.1052550
839.3464570 0.2731210
297.3153240 0.4553680
109.4442090 0.2822090
Br1 S
703.5226890 -0.0224340
208.1161200 -0.1102120
32.1819000 0.5765710
13.2568010 0.5096790
Br1 S
22.3671200 -0.3766750
3.7692610 1.1743800
Br1 S
7.0642820 1.0000000
Br1 S
2.4248250 -0.3462480
0.4030410 1.1621600
Br1 S
1.6294720 1.0000000
Br1 S
0.6728680 1.0000000
Br1 S
0.1506780 1.0000000
Br1 S
0.0767950 1.0000000
Br1 S
0.0255983 1.0000000
Br1 P
9388.8284230 0.0009620
1797.9974620 0.0069750
520.2242000 0.0367110
184.1040400 0.1377650
73.1638320 0.3332940
30.8540420 0.4555020
12.8795960 0.2147640
Br1 P
60.7446980 -0.0591240
8.7841360 1.0197560
Br1 P
12.6229240 1.0000000
Br1 P
3.7055080 1.0000000
Br1 P
1.5335310 1.0000000
Br1 P
0.6487920 1.0000000
Br1 P
0.2508370 1.0000000
Br1 P
0.0935980 1.0000000
Br1 P
0.0311993 1.0000000
Br1 D
275.6270500 0.0094480
80.9694760 0.0731120
30.0873130 0.2979810
12.4222560 0.7310310
Br1 D
9.2961070 1.0000000
Br1 D
5.2792990 1.0000000
Br1 D
2.2070980 0.7963700
0.8461580 0.2706400
Br1 D
0.7574420 1.0000000
Br1 D
0.4352780 1.0000000
Br1 D
0.2048920 1.0000000
Br1 D
0.0682973 1.0000000
Br1 F
15.6761880 1.0000000
Br1 F
6.6053690 1.0000000
Br1 F
2.8385920 1.0000000
Br1 F
0.8008950 1.0000000
Br1 F
0.3170290 1.0000000
Br1 F
0.1056763 1.0000000
Br1 G
10.7808650 1.0000000
Br1 G
4.1522410 1.0000000
Br1 G
0.8054740 0.6161980
0.3437920 0.4945990
Br1 G
0.1225728 1.0000000
Br1 H
7.4310780 1.0000000
Br1 H
2.4770260 1.0000000
- ECP basis for Br2
Br2 S
1.1590000 1.0000000
Br2 S
0.7107000 1.0000000
Br2 S
0.1905000 1.0000000
Br2 P
2.6910000 1.0000000
Br2 P
0.4446000 1.0000000
Br2 P
0.1377000 1.0000000
Br2 P
0.0376000 1.0000000
Br2 D
0.4340000 1.0000000
end
ecp
- No ecp for Br1
Br1 nelec 0
Br1 ul
1 213.6143969 0.0000001
2 41.0585380 0.0000001
2 8.7086530 0.0000001
2 2.6074661 0.0000001
Br1 S
0 54.1980682 0.0000001
1 32.9053558 0.0000001
2 13.6744890 0.0000001
2 3.0341152 0.0000001
Br1 P
0 54.2563340 0.0000001
1 26.0095593 0.0000001
2 28.2012995 0.0000001
2 9.4341061 0.0000001
2 2.5321764 0.0000001
Br1 D
0 87.6328721 0.0000001
1 61.7373377 0.0000001
2 32.4385104 0.0000001
2 8.7537199 0.0000001
2 1.6633189 0.0000001
- ECP definition for Br2
Br2 nelec 28
Br2 ul
1 213.6143969 -28.0000000
2 41.0585380 -134.9268852
2 8.7086530 -41.9271913
2 2.6074661 -5.9336420
Br2 S
0 54.1980682 3.0000000
1 32.9053558 27.3430642
2 13.6744890 118.8028847
2 3.0341152 43.4354876
Br2 P
0 54.2563340 5.0000000
1 26.0095593 25.0504252
2 28.2012995 92.6157463
2 9.4341061 95.8249016
2 2.5321764 26.2684983
Br2 D
0 87.6328721 3.0000000
1 61.7373377 22.5533557
2 32.4385104 178.1241988
2 8.7537199 76.9924162
2 1.6633189 9.4818270
end
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