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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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Run standalone calculations with the Dirac-Coulomb Hamiltonian?

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2 weeks 6 days ago #967 by cwang
Hi,

I tried to use an input modified from the MTEST folder

basis=3-21G
calc=CCSD
mem=500MB
hamilton=DC

test=-75.71705388

geom
H
O 1 R1
H 2 R1 1 A

R1=1.00000000000
A=104.0000000000

It seems that hamilton=DC is not effective. From the manual, " This keyword has only effect ififace=Dirac.", I wonder do I have to install the program package DIRAC to run relativistic calculations? Is that possible to run this type of calculation using MRCC alone?

Thank you very much

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2 weeks 6 days ago #968 by kallay
It is only possible with Dirac.

Best regards,
Mihaly Kallay

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2 weeks 6 days ago #969 by Nike
"I wonder do I have to install the program package DIRAC to run relativistic calculations? Is that possible to run this type of calculation using MRCC alone?"

You do need to install DIRAC to use the DIRAC interface.

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