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Pages: 1

#1 2024-10-18 12:02:03

rids
Member
Registered: 2022-03-03
Posts: 7

Abend in RdBsl:No CGTO basis set provided in basis label

Hello,
I am encountering the following error with openmolcas software "Abend in RdBsl: No CGTO basis set provided in basis label". Could anyone help me understand and resolve it?

Thanks in advance

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#2 2024-10-18 12:36:20

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Abend in RdBsl:No CGTO basis set provided in basis label

Please show (the relevant part of) your input file.

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#3 2024-10-19 06:06:48

rids
Member
Registered: 2022-03-03
Posts: 7

Re: Abend in RdBsl:No CGTO basis set provided in basis label

The following basis sets were used in the calculations:
basis set
Fe.ANO-RCC-VTZP,Cl.ANO-RCC-VTZP,C.ANO-RCC-VDZ,H.ANO-RCC-VDZ,P.ANO-RCC-VTZP,O.ANO-RCC-VDZP

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#4 2024-10-21 08:53:39

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Abend in RdBsl:No CGTO basis set provided in basis label

It works for me:

&GATEWAY
  Coord = 6

    Fe  10.0   0.0   0.0
    Cl -10.0   0.0   0.0
    C    0.0  10.0   0.0
    H    0.0 -10.0   0.0
    P    0.0   0.0  10.0
    O    0.0   0.0 -10.0
  Basis = Fe.ANO-RCC-VTZP
  Basis = Cl.ANO-RCC-VTZP
  Basis = C.ANO-RCC-VDZ
  Basis = H.ANO-RCC-VDZ
  Basis = P.ANO-RCC-VTZP
  Basis = O.ANO-RCC-VDZP
  RICD

&SEWARD

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#5 2024-10-21 11:05:09

rids
Member
Registered: 2022-03-03
Posts: 7

Re: Abend in RdBsl:No CGTO basis set provided in basis label

Can you tell me the OpenMolcas version you're working with?

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#6 2024-10-21 11:41:40

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Abend in RdBsl:No CGTO basis set provided in basis label

$ pymolcas version
v24.06-523-ge76fa167a

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