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