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#1 2019-05-09 13:33:50

LucaBabetto
Member
Registered: 2018-11-21
Posts: 31

QCMaquis standalone keywords in OpenMolcas

Hello,

I'm trying to run some DMRG calculations with the QCMaquis interface in OpenMolcas.

In the Molcas manual, the QCMaquis keyword are passed by the &DMRGSCF module under the DMRGSettings subkey.

The main keywords, like conv_thresh, ietl_jcd_tol, max_bond_dimension are passed correctly, however I wanted to use the expectation values keywords like MEASURE[ChemEntropy] but the program fails with those keywords.

Are they only an option for the standalone version of QCMaquis or am I doing something wrong in the input file?

This is the input for a DMRG calculation which finishes correctly:

&GATEWAY
  Title = benzene | DMRG(6,6) n=4 m=200 | singlet
  Coord = $Project.xyz
  Basis = cc-pVTZ
  Group = NoSymm
&SEWARD
&SCF
&DMRGSCF
ActiveSpaceOptimizer=QCMaquis
DMRGSettings
  conv_thresh        = 1e-4
  truncation_final   = 1e-5
  ietl_jcd_tol       = 1e-6
  nsweeps            = 4
  max_bond_dimension = 200
EndDMRGSettings
OOptimizationSettings
  Alter = 2
  1 17 19
  1 30 24
  Charge = 0
  Spin = 1
  nActEl = 6
  RAS2 = 6
EndOOptimizationSettings

This is the input file for the calculation I'm trying to run, which fails:

&GATEWAY
  Title = benzene | DMRG(6,6) n=4 m=200 | singlet
  Coord = $Project.xyz
  Basis = cc-pVTZ
  Group = NoSymm
&SEWARD
&SCF
&DMRGSCF
ActiveSpaceOptimizer=QCMaquis
DMRGSettings
  conv_thresh        = 1e-4
  truncation_final   = 1e-5
  ietl_jcd_tol       = 1e-6
  nsweeps            = 4
  max_bond_dimension = 200
  MEASURE[ChemEntropy]
EndDMRGSettings
OOptimizationSettings
  Alter = 2
  1 17 19
  1 30 24
  Charge = 0
  Spin = 1
  nActEl = 6
  RAS2 = 6
EndOOptimizationSettings

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