Hello,

After running CCSD(T) calculation for H2O molecule, I was looking into the output file to find T1 diagnostic value. Can anyone show me where to look? There is only T1^2 value after reporting energies and I don’t know what is referring to.

Thank you for your time.

Input file:

$molecule

0 1

H -2.3527135 2.2827770 0.4401250

O -3.1357501 2.2827770 -0.1660574

H -3.9187867 2.2827770 0.4401250

$end

$rem

jobtype = sp

method = ccsd(t)

basis = def2-SVP

n_frozen_core = fc

ccman2 = true

$end

Output file:

Starting (T) calculation…

Using double precision libpt code

Running restricted (T) code

Using 1 integral batch

(T) calculation completed in 0.01 sec

(T) energy is -0.0031326630

SCF energy = -75.95721338

MP2 energy = -76.16060275

CCSD correlation energy = -0.21302039

CCSD total energy = -76.17023378

CCSD(T) correlation energy = -0.00313266

CCSD(T) total energy = -76.17336644

CCSD T1^2 = 0.0007 T2^2 = 0.0588 Leading amplitudes:

Amplitude Orbitals with energies

0.0097 3 (A1) A → 4 (A1) A

-0.5621 0.1710

0.0097 3 (A1) B → 4 (A1) B

-0.5621 0.1710

0.0075 1 (B1) A → 6 (B1) A

-0.6863 2.4830

0.0075 1 (B1) B → 6 (B1) B

-0.6863 2.4830

Amplitude Orbitals with energies

-0.0512 1 (B2) A 1 (B2) B → 2 (B2) A 2 (B2) B

-0.4957 -0.4957 1.2016 1.2016

0.0512 1 (B2) A 1 (B2) B → 2 (B2) B 2 (B2) A

-0.4957 -0.4957 1.2016 1.2016

0.0512 1 (B2) B 1 (B2) A → 2 (B2) A 2 (B2) B

-0.4957 -0.4957 1.2016 1.2016

-0.0512 1 (B2) B 1 (B2) A → 2 (B2) B 2 (B2) A

-0.4957 -0.4957 1.2016 1.2016