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Dear Lu,
I am going to calculate SOC for molecules at the ground state. It should be quite straight forward.
For example, I am trying to use "RESC" keyword to include SOC effect. There are large energetic difference with and without "RESC" key. I guess, I am wrong enough. Could you help to setup input keywords for it using ORCA or GAUSSIAN?
%chk=cw_gaussian.chk
#p B3LYP/LANL2DZ Integral(Grid=Ultrafine, RESC)
cw_gaussian B3LYP/LANL2DZ Integral(Grid=Ultrafine, RESC)
0 1
C 14.87243455 12.47693543 15.22325442
C 13.93310489 13.06163521 16.15796408
C 15.95330415 13.18085517 14.55020466
C 14.73431460 11.08055594 14.95313452
C 12.69428535 12.39512546 16.37120400
C 17.07347374 12.40262545 14.12555482
C 14.19338480 14.24213478 16.96037378
C 15.98885414 14.59952465 14.25797477
C 13.10813519 14.88323454 17.63792353
C 17.25521367 15.20612442 14.02778486
C 13.53368504 10.40066619 15.29783439
C 15.80009421 10.35965620 14.34938474
C 12.50597541 11.06675594 15.89975417
C 16.97282378 10.98659597 14.04554485
C 11.64233573 13.04381522 17.08508374
C 18.29366329 13.04024522 13.76879495
C 11.81696567 14.28050476 17.63069354
C 18.40679325 14.39951472 13.81574493
C 15.49574432 14.73398460 17.21039369
C 13.34573511 16.06112411 18.38432326
C 17.37335363 16.62767390 13.97966487
C 15.70976424 15.84821419 17.99726340
C 14.62463464 16.54628393 18.55709320
H 13.44215507 9.34661657 15.03818449
H 15.67544425 9.28946659 14.18774480
H 11.55194576 10.57649612 16.09304410
H 17.83415346 10.42577618 13.68524498
H 10.68839608 12.52406541 17.17865370
H 19.14284298 12.41675545 13.49225505
H 10.99826597 14.79002458 18.13907335
H 19.35989290 14.89313454 13.62566500
H 16.35071400 14.20460479 16.80026384
H 12.49634542 16.55891393 18.85265309
H 18.36860326 17.05637375 13.85894492
H 16.72883387 16.17986407 18.19001333
H 14.79725457 17.44196360 19.15148298
C 16.27817403 17.43179361 14.08700483
C 14.97119451 16.86377382 14.08829483
C 14.81714457 15.44093434 14.10308483
C 13.82906493 17.69147351 13.98233487
C 13.52615504 14.92526453 13.84316492
C 12.57596539 17.15048371 13.78931494
H 13.96586488 18.77273312 14.02070486
C 12.43550544 15.75536422 13.67726499
H 13.39454509 13.85222492 13.73858496
H 11.70665571 17.79830347 13.68785498
H 11.46287580 15.32237438 13.44893507
H 16.37741399 18.51728321 14.09081483
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