Quantum Chemistry Domain Capabilities

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Aces4 codes are in prealpha

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Ground state methods

Note: To drop core, include in the ZMAT cards "drop_mo= first-last" as in the standard ACESII style.

The Aces4 capabilities include:

ground state:

• Restricted Hartree-Fock
• Direct MP2
• linCCD
• linCCSD
• CCSD+lambda with first-order properties
• CCSD(T)
• MCPT(2)

excited state:

• CIS
• CIS(D)
• EE-EOM-CCSD left/right with transition moments
• EE-EOM-MP2 left/right
• EE-EOM-linCCD left/right
• EE-EOM-linCCSD left/right

Ground State Jobflows

RHF

SIAL_PROGRAM = scf_rhf.siox

Testing RHF program

SIAL_PROGRAM = scf_rhf_coreh.siox

UHF

SIAL_PROGRAM = scf_uhf.siox

MP2

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = mp2_rhf_disc.siox

CCSD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rccsd_rhf.siox

CCSD with lambda

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rccsd_rhf.siox
SIAL_PROGRAM = rlambda_rhf.siox

LCCD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rlccd_rhf.siox

LCCSD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rlccSd_rhf.siox

CCSD(T)

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rccsd_rhf.siox
SIAL_PROGRAM = rccsdpt_aaa.siox
SIAL_PROGRAM = rccsdpt_aab.siox

Lambda-CCSD(T)

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rccsd_rhf.siox
SIAL_PROGRAM = rlamccsdpt_aaa.siox SIAL_PROGRAM = lamrccsdpt_aab.siox

Excited state State Jobflows

CIS

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no3v.siox
SIAL_PROGRAM = rcis_rhf.siox

CIS(D)

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no3v.siox
SIAL_PROGRAM = rcis_rhf.siox
SIAL_PROGRAM = rcis_d_rhf.siox

EE-EOM-CCSD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rccsd_rhf.siox
SIAL_PROGRAM = rlambda_rhf.siox
SIAL_PROGRAM = rcis_rhf.siox
SIAL_PROGRAM = lr_eom_ccsd_rhf.siox

EE-EOM-MBPT(2)

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rcis_rhf.siox
SIAL_PROGRAM = mp2_rhf_disc.siox
SIAL_PROGRAM = lr_eom_linccsd_rhf.siox

EE-EOM-linCCD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rcis_rhf.siox
SIAL_PROGRAM = rlccd_rhf.siox
SIAL_PROGRAM = lr_eom_linccsd_rhf.siox

EE-EOM-linCCSD

SIAL_PROGRAM = scf_rhf.siox
SIAL_PROGRAM = tran_rhf_no4v.siox
SIAL_PROGRAM = rcis_rhf.siox
SIAL_PROGRAM = rlccsd_rhf.siox
SIAL_PROGRAM = lr_eom_linccsd_rhf.siox