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Is ccprog=ccsd compatible with geometry optimization
- EvGen
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2 years 3 days ago #1289
by EvGen
Is ccprog=ccsd compatible with geometry optimization was created 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
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
2 years 3 days ago #1290
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Is ccprog=ccsd compatible with geometry optimization
Dear Evgeniy,
Unfortunately, CCSD(T) gradients are currently not available. Geometry optimization is currently possible with CCSD, CCSDT, ... using ccprog=mrcc .
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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