Hello Community,
I am having issues with MP2 computation of a free-radical. The output file is detailing a CPHF convergence problem. I have not found any good documentation on use of the CPHF module (or modifying via set:cphf). I am wondering if the CPHF convergence issues are indicative of a more serious issue, either with the molecule being studied or the compilation of NWChem itself.
Any thoughts/suggestions would be greatly appreciated!
Input file:
start molecule
geometry
C 0.15479516 -1.18470578 0.05893786
C 1.50677897 -1.26642663 0.01193217
C -0.51021794 0.01046744 0.05516528
C 0.23978402 1.15607178 -0.00182162
C 2.19580460 -0.09444839 -0.04795846
C 1.60520349 1.11719213 -0.06252146
O -0.49659137 -2.39243979 0.11484051
C -1.85424758 -2.41959464 -0.10210528
H -2.49214813 -1.91643478 0.61793957
H -2.17448068 -3.33772517 -0.57698904
H -1.58503980 0.05067007 0.11190135
H 2.16324064 2.04507360 -0.11101097
H 3.28327334 -0.13842140 -0.09032743
O -0.30659379 2.38464174 0.00062540
C -1.73061390 2.49421335 0.06266774
H -1.93260543 3.56427882 0.04996806
H -2.11613358 2.05372826 0.98647491
H -2.19640227 2.01558968 -0.80384208
H 1.99197264 -2.23509817 0.01869640
end
basis spherical
C library 6-31G*
H library 6-31G*
O library 6-31G*
END
driver
maxiter 300
end
SCF
semidirect
sym off
adapt off
doublet
uhf
maxiter 200
end
hessian
print cphf_cont
end
task mp2 optimize
task mp2 freq
and output error:
90 20 2.7034E-05 1.7624E-04 1.0000 51.6
91 20 2.7034E-05 1.7624E-04 1.0000 51.7
92 20 2.7034E-05 1.7624E-04 1.0000 51.9
93 20 2.7034E-05 1.7624E-04 1.0000 52.0
94 20 2.7034E-05 1.7624E-04 1.0000 52.2
95 20 2.7034E-05 1.7624E-04 1.0000 52.3
96 20 2.7034E-05 1.7624E-04 1.0000 52.4
97 20 2.7034E-05 1.7624E-04 1.0000 52.6
98 20 2.7034E-05 1.7624E-04 1.0000 52.7
99 20 2.7034E-05 1.7624E-04 1.0000 52.9
100 20 2.7034E-05 1.7624E-04 1.0000 53.0
ga_iter_lsolve: exceeded max iters ... aborting solve
cphf did not converge 100
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