detci rohf mp2 #311
Description
@CDSherrill, here's the rohf mp2 results from a few programs. Ugur matches Q-Chem. Molpro is fairly close to Q-Chem, though I'm really not sure about that input. "rccsd" "calls spin-restricted open-shell coupled cluster program" according to the manual, but this route through the code is not labeled enough for me to be confident of it. So detci is the odd one out, but good news is that its reference is sound.
| program | fc | scf | singles | mp2corl | mp2tot |
|---|---|---|---|---|---|
| occ | fc | -25.94361432 | -0.00068837 | -0.05940725 | -26.00302157 |
| detci | fc | -25.94361432 | -0.06094168 | -26.00455600 | |
| qchem | fc | -25.94361432 | -0.00068837 | -0.05940725 | -26.00302157 |
| molpro | fc | -25.94361432 | -0.00054735 | -0.05936497 | -26.00297929 |
$molecule
1 2
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
$end
$rem
JOBTYPE sp
unrestricted false
n_frozen_core fc
scf_guess sad
BASIS cc-pVdZ
basis2 6-31g
correlation mp2
THRESH 12
SCF_CONVERGENCE 8
SYM_IGNORE TRUE
SYMMETRY FALSE
MEM_TOTAL 1600
MEM_STATIC 512
INTEGRALS_BUFFER 512
MAX_SCF_CYCLES 200
$end
molecule bh_h2p {
1 2
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
}
set basis cc-pvdz
set scf_type pk
set mp2_type conv
set guess sad
set freeze_core true
set e_convergence 8
set d_convergence 7
set reference rohf
set qc_module detci # toggle detci/occ
energy('mp2')
memory,200,m
nosym
noorient
angstrom
geometry={
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
}
GTHRESH,ZERO=1.e-14,ONEINT=1.e-14,TWOINT=1.e-14,ENERGY=1.e-9
SET,CHARGE=1
SET,SPIN=1
basis=cc-pVDZ
rhf
rccsd