relaxed densities not working in Molpro 2025.4

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Vili-Taneli Salo

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Jun 8, 2026, 5:23:38 AM (yesterday) Jun 8
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Hi,

According to the manual, I should be able to calculate relaxed ground state densities with the df-cc2 method

Link to the manual:

However, when I do a test run, the program says the keyword "relaxed" is not recognized at all; program output:

Nodes          nprocs
 node119.cluster    3
 Distribution of processes:   nprocs(total)=    4   nprocs(compute)=    3   nprocs(helper)=    1
 GA implementation: MPI file
 GA implementation (serial work in mppx): MPI file

 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=sf


 Variables initialized (1064), CPU time= 0.00 sec
 geomtyp=xyz
 geometry={
   O        -0.271350626992      0.000000000001     -4.620690989425
   H        -0.271350627000      0.759337000000     -4.024647989423
   H        -0.271350627000     -0.759337000000     -4.024647989426
 }
 basis=VDZ
 rhf
 df-cc2,dipol=1,relaxed=1

 Commands initialized (839), CPU time= 0.01 sec, 730 directives.
 Default parameters read. Elapsed time= 0.11 sec

 Checking input...

 Error on DF-CC2 directive

 Unknown parameter RELAXED for set CC2:CFIT:THRESH:CCSD:LOCAL:IB:ITF:CFIT


 ? Error
 ? Input error
 ? The problem occurs in scan_inp

 GLOBAL ERROR fehler on processor   0
-----

I wonder if anyone knows whether the relaxed densities are actually implemented, or if the keyword in the manual is wrong.

Best,
Vili


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