I tried to make some very simple geometry optimizations using CCSDT and I got a strange error for HS ad HO which I did not get for the closed shell HCl.

The error is as follows

Energy of reference determinant [au]: -75.391440109426

Length of property integral file (Mbytes): 2.7

Property value for ref. det., X-DIP: 0.000000000000

Sorting integrals...

Property value for ref. det., Y-DIP: 0.000000000000

Sorting integrals...

Property value for ref. det., Z-DIP: 0.722373733323

Sorting integrals...

Calculation of diagonal elements of Hamiltonian...

Invalid number of roots!

Fatal error in exec mrcc.

Program will stop.

The input file is quite simple, but I wonder if I committed some mistake. Here it is for HO (the same problem occurs with HS)

# CCSDT calculation for HO with cc-pCVDZ basis set

basis=cc-pCVDZ

calc=CCSDT

mem=16GB

gopt=full

# freq=on

# pressure=101325

HO molecule with cc-pVDZ

unit=bohr

mult=2

core=corr

geom

O

H 1 R1

R1 = 2.065149

If anyone can help I will be grateful.

Oscar]]>

I perform computations at CCSDTQ level by MRCC as standalone program. I see some inconsistency in CCSDTQ output:

The printed value of multiplicity (2=dublet) is not in line (in my opinion) with 7 alpha nad 5 beta electrons.

Best wishes

Marcin

p.s. I use the last version (mrcc.2019-02-09.binary) of MRCC on Scientific Linux.]]>

I am invoking MRCC from CFOUR and in general it runs ok. However I am not able to pass along the memory and processor requirements from my pbs script file. It takes always 32 processors and 576.3 MB of memory (which, btw, I have no idea if it is the total memory or per processor).

I suspect that the memory is causing the program to abort when trying to calculate CCSDT(Q) even with a small basis set (cc-pCVTZ) on Cl.

Can anyone help?

Thanks]]>