Is ccprog=ccsd compatible with geometry optimization

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1 year 7 months ago #1289 by EvGen
Hello,

I am interested in geometry optimization at the CCSD(T) or DF-CCSD(T) level.
The calculation, however, crashes when executing prop:

 ************************ 2022-11-30 15:42:32 *************************
 Executing prop...

 Allocation of 500.0 Mbytes of memory...

 Number of integral batches:                      1

 Fatal error in exec prop.
 Program will stop.

 ************************ 2022-11-30 15:42:32 *************************

giving the error:
forrtl: severe (24): end-of-file during read, unit 26, file /data/test-opt-mrcc/CCDENSITIES
Image              PC                Routine            Line        Source
prop               0000000005C2DC58  Unknown               Unknown  Unknown
prop               0000000005C6486A  Unknown               Unknown  Unknown
prop               000000000045DB46  Unknown               Unknown  Unknown
prop               0000000000405AD5  Unknown               Unknown  Unknown
prop               0000000000400DF2  Unknown               Unknown  Unknown
prop               0000000005D12DF9  Unknown               Unknown  Unknown
prop               0000000000400CCA  Unknown               Unknown  Unknown

I suspect that it is because of the ccprog=ccsd option, i.e., one can do geometry optimization only when ccprog=mrcc. Is that the case?

Kind regards,
Evgeniy

A test input:

# CCSD geometry optimization for water with the cc-pVDZ basis set
basis=cc-pVDZ
calc=ccsd
ccprog=ccsd
mem=500MB
gopt=full

unit=bohr
geom
H
O 1 R1
H 2 R1 1 A

R1=2.00000000000
A=104.2458898548
 

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  • kallay
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  • Mihaly Kallay
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1 year 7 months ago #1290 by kallay
Dear Evgeniy,
Unfortunately, CCSD(T) gradients are currently not available. Geometry optimization is currently possible with CCSD, CCSDT, ... using ccprog=mrcc .

Best regards,
Mihaly Kallay
The following user(s) said Thank You: EvGen

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