iOpenShell » Q-Chem specific questions » EOM-CCSD triples corrections?

EOM-CCSD triples corrections?

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Author Post
Member
Registered: Oct 2012
Posts: 16
Hello all,

I'm trying to run an eom-ccsd (dt) calculation with Qchem 5.0 on ethylene

However, there doesn't seem to be any output relating to triples corrections when I specify "eom-ccsd(dt)" in the METHOD specification.

I also tried one of the examples in the manual and again saw no output relating to triples corrections.

Am I missing a keyword or something? I've pasted my input below

~Alan Chien



method eom-ccsd(dt)
basis gen

unrestricted false
cc_symmetry false
EE_SINGLETS 4
EE_TRIPLETS 4

n_frozen_core fc
n_frozen_virtual 0

jobtype sp
max_scf_cycles 200

mem_static 2000
mem_total 48000
Member
Registered: Oct 2012
Posts: 16
Ok, I think I see. The manual does state that eom-ccsd(dt) is only avilable in ccman - so I added

"ccman2 false"

to the input and it looks like it works.

~Alan Chien

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iOpenShell » Q-Chem specific questions » EOM-CCSD triples corrections?