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Run standalone calculations with the Dirac-Coulomb Hamiltonian?

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3 years 9 months ago #967 by cwang
Run standalone calculations with the Dirac-Coulomb Hamiltonian? was created 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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  • kallay
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  • Administrator
  • Mihaly Kallay
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3 years 9 months ago #968 by kallay
Replied by kallay on topic Run standalone calculations with the Dirac-Coulomb Hamiltonian?
It is only possible with Dirac.
Best regards,
Mihaly Kallay

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3 years 9 months ago #969 by Nike
Replied by Nike on topic Run standalone calculations with the Dirac-Coulomb Hamiltonian?
"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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