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error when using popul=iao or popul=deco
- ccummins
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1 year 2 months ago #1384
by ccummins
error when using popul=iao or popul=deco was created 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!
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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- Mihaly Kallay
1 year 2 months ago #1385
by kallay
Best regards,
Mihaly 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.
Thank you for pointing out this. I will clarify this in the manual.
Best regards,
Mihaly Kallay
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