tce c2 offs: MA problem

itle "N8-cubane MK-CCSD(2,2)/cc-pVDZ optimize"

scratch_dir /mnt/scratch

memory stack 2000 mb heap 2000 mb global 4000 mb

geometry

symmetry C2v

H            1.055357005361    -0.770522782000    -0.014684370499

H            1.055357005361     0.770522782000    -0.014684370499

H            0.000000000000    -0.983197902126    -1.040441938912

H           -0.000000000000     0.983197902126    -1.040441938912

H            0.000000000000    -0.757253863451     1.069810679910

H           -0.000000000000     0.757253863451     1.069810679910

H           -1.055357005361    -0.770522782000    -0.014684370499

H           -1.055357005361     0.770522782000    -0.014684370499

end

scf

direct

end

basis spherical

H library cc-pVDZ

end

freq

reuse N8.hess

end

tce

mkccsd

2emet 1

freeze atomic

end

mrccdata

root 1

nref 2

22220

22202

end

driver

xyz

inhess 2

end

task tce saddle

MkCC iter. # 1 -11.8601341626542 -4.0348669611780 -11.8601341626542

------------------------------------------------------------------------

tce_c2_offs: MA problem        2

title "N8-cubane MK-CCSD(2,2)/cc-pVDZ optimize"

scratch_dir /mnt/scratch

memory stack 2000 mb heap 2000 mb global 4000 mb

geometry

symmetry C2v

H            1.055357005361    -0.770522782000    -0.014684370499

H            1.055357005361     0.770522782000    -0.014684370499

H            0.000000000000    -0.983197902126    -1.040441938912

H           -0.000000000000     0.983197902126    -1.040441938912

H            0.000000000000    -0.757253863451     1.069810679910

H           -0.000000000000     0.757253863451     1.069810679910

H           -1.055357005361    -0.770522782000    -0.014684370499

H           -1.055357005361     0.770522782000    -0.014684370499

end

scf

direct

end

basis spherical

H library cc-pVDZ

end

tce

mkccsd

2emet 1

freeze atomic

end

mrccdata

root 1

nref 2

22220

22202

end

driver

xyz

end

task tce optimize