I've tried to use the ovirt=mp2 setting to speed up higher order correlation with transition metals. I get the following error with a platinum diatomic for CCSD(T). I am using the feb 2019 binary with the patches. The patches were compiled with Intel 2019. The input is attached. I've also had this issue with the 3d transition metals as well (carbides, oxides, halogens etc).

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image PC Routine Line Source

uccsd 00000000004A1933 Unknown Unknown Unknown

libpthread-2.12.s 0000003E30A0F7E0 Unknown Unknown Unknown

uccsd 0000000000465AD2 Unknown Unknown Unknown

uccsd 000000000041E0B1 Unknown Unknown Unknown

uccsd 000000000040866F Unknown Unknown Unknown

uccsd 0000000000406A22 Unknown Unknown Unknown

libc-2.12.so 0000003E2FE1ED1D __libc_start_main Unknown Unknown

uccsd 0000000000406929 Unknown Unknown Unknown]]>

I have done a DFT calculation with defoult setup, I found that there are very huge/unbelieveable grid error with Defoult DFT Grid Setup in my system! Here list the results first as below table :

With defoult DFT grid setup(adaptive 590 grid with Log3), the TolE is

For reference, I also run several fixed agrid calculations, even the smallest 50 grid gives the reasonable results,the fixed 110 grid has the comparable total grid numbers with the defoult adaptive 590 grid, but gives relatively very accurate result.

And also I run some similar calculations with other Code like ORCA and PSI4 as references.

My system has three Cu atom and the others are NOH, the input file is below:

Please kindly review these results .

Qinqing]]>

So now i am trying to calculate 20 roots with CC2 and reduced cost settings, but cannot manage to get any root converged. The norm of the residual vector never drops below 0.05. Here is my input file

Is there possibly some tweak i could apply to get the excited states converged?

Best wishes and thank you in advance

Phillip]]>

I am running a CCSD(T)/PVQZ and CCSDT/PVQZ computation on Fe. I'm experiencing something very odd wrt scf convergence. The CCSD(T)/PVQZ scf does not converge while the scf portion of CCSDT/PVQZ does. Does the hand coded CCSD code call a different scf solver? I'm attaching the inputs of the two. This has been ran on a binary of the Feb 2019 version.

occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2

basis=cc-pvqz

calc=CCSD(T)

mult=5

mem=60000MB

scftol=9

scftype=uhf

scfmaxit=100

ccmaxit=100

geom=xyz

1

stuff

Fe 0.0000000000 0.0000000000 0.1040823614

occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2

basis=cc-pvqz

calc=CCSDT

mult=5

mem=60000MB

scftol=9

scftype=uhf

scfmaxit=100

ccmaxit=100

geom=xyz

1

stuff

Fe 0.0000000000 0.0000000000 0.1040823614]]>