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Commit 290db712 authored by Alejandro Gallo's avatar Alejandro Gallo 🐒
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Add Readme for qz-fno

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| Name | Value |
|--------------+--------------|
| scf | Hartree-Fock |
| scf-orbitals | restricted |
| occupied | 4 |
| virtual | 48 |
| basis | aug-cc-pvqz |
* Water molecule in QZ basis with MP2 natural orbitals
This system contains a water molecule calculated with the code
=NWCHEM=.
The files created from =NWCHEM= for the subsequent =CC4S= calculations
are
- CoulombVertex ::
- =./CoulombVertex.yaml=
- =./CoulombVertex.dat=
This file was created by cholesky decomposing the
coulomb integrals in the presented basis.
- EigenEnergies ::
- =./EigenEnergies.yaml=
- =./EigenEnergies.dat=
Additionally, MP2 natural orbitals have been computed using
an old version of =CC4S= used in
[[https://aip.scitation.org/doi/full/10.1063/5.0050054][Focal-point approach with pair-specific cusp correction for coupled-cluster theory]].
To compute these focal-point corrections, the files
- DeltaIntegrals(ij) ::
- =DeltaIntegralsHH.dat=
- =DeltaIntegralsHH.yaml=
- DeltaIntegrals(abij) ::
- =DeltaIntegralsPPHH.dat=
- =DeltaIntegralsPPHH.yaml=
- Mp2PairEnergies ::
- =Mp2PairEnergies.dat=
- =Mp2PairEnergies.yaml=
** NWCHEM input
:PROPERTIES:
:CUSTOM_ID: nwchem-input
:END:
#+name: nwchem-input-file
#+begin_example
title "H2O"
geometry units angstroms noautoz
symmetry C1
O 0.0000000000 0.0000000000 -0.0661495700
H 0.0000000000 -0.7581329363 0.5250081505
H 0.0000000000 0.7581329363 0.5250081505
end
basis spherical
O library aug-cc-pvqz file /home/fs71337/airmler/util/nwchembasis/aug-cc-pvqz
H library aug-cc-pvqz file /home/fs71337/airmler/util/nwchembasis/aug-cc-pvqz
end
start
memory 8000 mb
charge 0
set lindep:tol 1.0D-8
scf
thresh 1e-9
direct
maxiter 1000
tol2e 1e-12
vectors output movecs.q
end
mp2
freeze atomic
end
task mp2 energy
#+end_example
** Basis Set
The relevant entries of the basis file are
#+begin_example
# aug-cc-pVQZ EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
# Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr. J. Chem. Phys., 110, 7667 (1999)
#
# Elements References
# -------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "H_aug-cc-pVQZ" SPHERICAL
H S
82.6400000 0.0020060
12.4100000 0.0153430
2.8240000 0.0755790
H S
0.7977000 1.0000000
H S
0.2581000 1.0000000
H S
0.0898900 1.0000000
H S
0.0236300 1.0000000
H P
2.2920000 1.0000000
H P
0.8380000 1.0000000
H P
0.2920000 1.0000000
H P
0.0848000 1.0000000
H D
2.0620000 1.0000000
H D
0.6620000 1.0000000
H D
0.1900000 1.0000000
H F
1.3970000 1.0000000
H F
0.3600000 1.0000000
end
basis "O_aug-cc-pVQZ" SPHERICAL
O S
61420.0000000 0.0000900 -0.0000200
9199.0000000 0.0006980 -0.0001590
2091.0000000 0.0036640 -0.0008290
590.9000000 0.0152180 -0.0035080
192.3000000 0.0524230 -0.0121560
69.3200000 0.1459210 -0.0362610
26.9700000 0.3052580 -0.0829920
11.1000000 0.3985080 -0.1520900
4.6820000 0.2169800 -0.1153310
O S
1.4280000 1.0000000
O S
0.5547000 1.0000000
O S
0.2067000 1.0000000
O S
0.0695900 1.0000000
O P
63.4200000 0.0060440
14.6600000 0.0417990
4.4590000 0.1611430
O P
1.5310000 1.0000000
O P
0.5302000 1.0000000
O P
0.1750000 1.0000000
O P
0.0534800 1.0000000
O D
3.7750000 1.0000000
O D
1.3000000 1.0000000
O D
0.4440000 1.0000000
O D
0.1540000 1.0000000
O F
2.6660000 1.0000000
O F
0.8590000 1.0000000
O F
0.3240000 1.0000000
O G
1.8460000 1.0000000
O G
0.7140000 1.0000000
end
#+end_example
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