U of I

So Hirata

Professor
Department of Chemistry

A520 CLSL MC712
600 S. Mathews Ave.
Urbana, IL 61801-3364

Tel: (217) 244-0629
Fax: (217) 244-3186
Email: sohirata@illinois.edu

This material is based upon work supported jointly by the U.S. Department of Energy under Grant DE-FG02-04ER15621, the National Science Foundation under CHE-0450462 and CHE-0844448 (CAREER), the ACS Petroleum Research Fund (48440-AC6), and the Camille & Henry Dreyfus Foundation, Inc. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the sponsoring agencies.

Explicitly correlated coupled-cluster theory algebraic equations

See the supplementary electronic document of T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, Physical Chemistry Chemical Physics 10, 3358–3370 (2008).

Electron-correlation theory algebraic equation database

S. Hirata, The Journal of Physical Chemistry A, 107, 9887–9897 (2003).
S. Hirata, The Journal of Chemical Physics 121, 51–59 (2004).
S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, The Journal of Chemical Physics 121, 12197–12207 (2004).
S. Hirata, The Journal of Chemical Physics 122, 094105 (2005).
P.-D. Fan and S. Hirata, The Journal of Chemical Physics 124, 104108 (2006).
S. Hirata, Theoretical Chemistry Accounts 116, 2–17 (2006).
M. Kamiya and S. Hirata, The Journal of Chemical Physics 125, 074111 (2006).

CCSD (E, T1, T2)
CCSDT (E, T1, T2, T3)
CCSDTQ (E, T1, T2, T3, T4);

CCSD-Λ (Λ1, Λ2)
CCSDT-Λ (Λ1, Λ2, Λ3)
CCSDTQ-Λ (Λ1, Λ2, Λ3, Λ4);

CCSD-μ1
CCSDT-μ1
CCSDTQ-μ1;

EOM-CCSD (R1, R2, L1, L2)
EOM-CCSDT (R1, R2, R3, L1, L2, L3)
EOM-CCSDTQ (R1, R2, R3, R4, L1, L2, L3, L4)

IP-EOM-CCSD (R1, R2)
IP-EOM-CCSDT (R1, R2, R3)
IP-EOM-CCSDTQ (R1, R2, R3, R4)

EA-EOM-CCSD (R1, R2)
EA-EOM-CCSDT (R1, R2, R3)
EA-EOM-CCSDTQ (R1, R2, R3, R4)
EA-EOM-CCSD(3p2h) (R1, R2, R3)
EA-EOM-CCSDT(4p3h) (R1, R2, R3, R4)

EOM-CCSD-μ1
EOM-CCSDT-μ1
EOM-CCSDTQ-μ1

EOM-CCSD-d
EOM-CCSDT-d
EOM-CCSDTQ-d;

CCSD(T) (S, D)
CCSD(2) (T, Q1, Q2)
CCSDT(2) (Q1, Q2)
CR-CCSD(T) (A, B, C);

CISD (E, C1, C2)
CISDT (E, C1, C2, C3)
CISDTQ (E, C1, C2, C3, C4)

MBPT1 (T1, T2)
MBPT2 (E, T1, T2, T2B, T3, T4)
MBPT3 (E, T1, T2)
MBPT4 (E)

CCD (E, T2)
LCCD (E, T2)
LCCSD (E, T1, T2)
QCISD (E, T1, T2);

CIS (R1)
CIS-μ1
CIS-d
CIS(D) (D, Tf)
CIS(3) (DD, TTf, DTf)
CIS(4) (D, Tf)

Electron-correlation theory benchmark database

LCCD
LCCSD
CCD
CCSD
CCSDT
CCSDTQ
QCISD

CISD
CISDT
CISDTQ

MBPT2
MBPT3
MBPT4

CCSD μ1
CCSDT μ1
CCSDTQ μ1

EOM-CCSD ω,μ1
EOM-CCSDT ω,μ1
EOM-CCSDTQ ω,μ1

CCSD(2)T
CCSD(2)TQ
CCSDT(2)Q

CIS-MP2
CIS(D)
CIS-MP3
CIS(3)

CC(2) THROUGH CC(8)
CI(2) THROUGH CI(8)
MBPT(2) THROUGH MBPT(20)
EOM-CC(2) THROUGH EOM-CC(6)
IP-EOM-CC(2), IP-EOM-CC(3), IP-EOM-CC(4)

CCSDt
EOM-CCSDt
CCSDtq
EOM-CCSDtq
CCSDTq
EOM-CCSDTq