error when using popul=iao or popul=deco

  • ccummins
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7 months 2 weeks ago #1384 by ccummins
I am running the newest version of mrcc.  Here is a typical input file:
basis=cc-pVTZ
basis_sm=cc-pVDZ
dual=on
calc=LNO-CCSD(T)

popul=deco

geom=xyz
8

 B              0.8840793584  -0.0000000000  -0.0000000000
 B             -0.8840793584  -0.0000000000  -0.0000000000
 H              1.4627599507  -0.0000000000   1.0392320512
 H             -1.4627599507   0.0000000000  -1.0392320512
 H              1.4627599507  -0.0000000000  -1.0392320512
 H             -1.4627599507  -0.0000000000   1.0392320512
 H             -0.0000000000  -0.9752402441   0.0000000000
 H             -0.0000000000   0.9752402441   0.0000000000

And here is the error that I am getting:

RETURNING FROM SCF ALGORITHM
 ======================================================================

 ************************ 2023-09-09 23:24:14 *************************
 Executing drpa...

 Three-index integral transformation
 Allocation of 256.0 Mbytes of memory...
 
 Corrupted file VARS!
 Variable dfipra_cor is missing!
 Please run integ first!
 
 Fatal error in exec drpa.
 Program will stop.
 
 ************************ 2023-09-09 23:24:14 *************************
                   Error at the termination of mrcc.
 ***************************************************************

I am new to running mrcc so any help with sorting this out will be very much appreciated.  I am interested in getting orbloco=ibo (this works) but also a population analysis, preferably iao.
Thanks!
 

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  • kallay
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7 months 2 weeks ago #1385 by kallay
Replied by kallay on topic error when using popul=iao or popul=deco
popul=deco and popul=iao are unfortunately not compatible with LNO-CCSD(T). You can use these features for HF or DF-HF calculations. popul=deco is also compatible with standard iterative CC methods, such as CCSD, CCSDT, ... . orbloco=ibo can be used together with LNO-CCSD(T) .
Thank you for pointing out this. I will clarify this in the manual.

Best regards,
Mihaly Kallay

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