| 9:21:29 PM PST - Wed, Nov 5th 2014 |
|
Test tce_cr_eomccsd_t_xmem has passed and the two excited state energies are 1.92541 eV(total energy / hartree = -224.888619708807965) and 4.75386 eV(total energy / hartree = -224.784676163505708),
respectively.
Another molecule having the geometry optimized by mp2 and with the similar input except for the use of aug-cc-pvdz and larger xmem setting instead encounted non-convergent problem during ROHF iterations at c1 symmetry, and additional symmetry broken problem if the other symmetry was employed, although MAXITER was increased to 200 in both.
My question was how to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
How to do explicit basis set definitions from the basis set exchange?
|
|
|