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  • the way mrcc was invoked
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  • the output of build.mrcc
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Glycine_HF_pssp can not be computed

  • i.s.ger
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1 month 3 weeks ago #1473 by i.s.ger
Glycine_HF_pssp can not be computed was created by i.s.ger
Hello!

The following input file can not be computed due to runtime error:
```
Code:
basis=cc-pVDZ calc=HF pssp=on mem=40Gb geom=xyz 10 H 0.0000000000 -0.1061597829 -2.3510046258 O 0.0000000000 -0.6780750342 -1.5910464079 C 0.0000000000 0.0823670137 -0.5009090248 O 0.0000000000 1.2677910334 -0.5437527942 C 0.0000000000 -0.7442212482 0.7651366511 H -0.8704158024 -1.4023240162 0.7258639905 H 0.8704158024 -1.4023240162 0.7258639905 N 0.0000000000 0.0135391781 1.9877130330 H 0.7992326054 0.6243970256 2.0075525810 H -0.7992326054 0.6243970256 2.0075525810
```

Environment variables:
OMP_NUM_THREADS=24

Tested MRCC version: MRCC 2023-08-28 release binary

See more info:  github.com/foxtran/MRCC/issues/120

Igor

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