nrcc
Contents
The non-relativistic restricted CCD/CCSD/EOM-IP-CCSD/EOM-EA-CCSD/EOM-EE-CCSD program, translated from pyscf of Qiming Sun.
Keywords
The 3 EOM-CCSD method can be written in one section, this will reduce time calculating intermediates. With EOM Ketwords, the reference CCSD amplitudes will be loaded from ".ccsd" file if it exists, otherwise CCSD calculation will be automatically performed.
method
CCSD
Default option. Amplitudes are saved in ".ccsd" file.
CCD
Amplitudes are saved in ".ccd" file.
EOMIPCCSD
EOM-IP-CCSD Calculation.
EOMEACCSD
EOM-EA-CCSD Calculation.
EOMEECCSDS
EOM-EE-CCSD Calculation (Singlet).
EOMEECCSDT
EOM-EE-CCSD Calculation (Triplet (ms=0)).
EOMEECCSDF
EOM-EE-CCSD Calculation (Spin flip tp triplet (ms=1)).
CC control
NODIIS
Turn off DIIS of CC. This will often lead to not converge.
CONV
The Delta E for CC converge. Default 1e-7.
MAXCYC
Max iterations for CC. Default 1000.
MAXDIIS
DIIS space size (+1), default 8 (size 7).
EOM control
The partial diagonalization uses iVI.
NROOT
Number of wanted exterior roots in EOM-IP/EA/EE-CCSD. 0 or >0.1*(matrix dimention) for full diagonalization; <0: begin advanced mode (batch/interior roots)
IPNROOT
EANROOT
EESNROOT
EETNROOT
EEFNROOT
EOMCONV
The Delta E for iVI-EOM-IP/EA/EE-CCSD.
EOMIPCONV
EOMEACONV
EOMEESCONV
EOMEETCONV
EOMEEFCONV
NOAMP
Don't perform amplitude analysis.
NOAMPIP
NOAMPEA
NOAMPEES
NOAMPEET
NOAMPEEF
EOM advaced mode
Extra input files ($BDFTASK.eomip.inpx / $BDFTASK.eomea.inpx / $BDFTASK.eomee.inpx) need to be placed under $BDF_WORKDIR (usually same as the place input file located). Users should make the input correct! Or unexpected error may occur!
First parameter is N, specific N sections in the extra input file. Each section starts with either "eivi" or "iivi", ends with "end". For "eivi", M should be followed as the number of exterior roots. For "iivi", el er should be followed as the energy window. the additional keywords are
CONV
The Delta E for iVI/
NOAMP
Don't perform amplitude analysis.
MAXCYC
Max iteration numbers.
MLD
Estimate the number for interior roots. Default 150. Change it when interior iVI crash (usually should make it larger unless the crash is because of memory limit).