IPCCSD


Clicked A Few Times
hello,

I am trying to run the QA for f2 IP-EOMCCSD calculation:

start  tce_ipccsd_f2
title "tce_ipccsd_f2"
echo

memory stack 1000 mb heap 200 mb global 500 mb

geometry units angstroms
symmetry c1
 F    0.0000000000        0.0000000000   0.7059650
 F    0.0000000000        0.0000000000  -0.7059650
end

basis spherical
 * library cc-pvdz
end

scf
 thresh 1.0e-10
 tol2e 1.0e-10
 singlet
 rhf
end

tce
 ipccsd
 nroots 1
 freeze atomic
 thresh 1.0e-7
end

task tce energy


and I get the following:

------------------------------------------------------------------------
 tce_input: unknown directive                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    25:  ipccsd
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------


I did set: EACCSD=y, IPCCSD=y before compiling.

anyone have any thoughts?

Forum Vet
There is no problem to finish the calculation using the original input
...

 Iterations converged
------------------

Excited state root  1
Excitation energy / hartree = 0.554880518711330
/ eV = 15.099073582827467
...

The accompanying QA test gives


...
Excited state root 1
Excitation energy / hartree =        0.554880518711318
/ eV = 15.099073582827138

Forum Vet
I have just installed the updates of the oprating system, and have not recompile NWCHEM6.8, and now the calculation gave different excitation orbitals.

I have put the log files on github, and you can refer to them.

I will recompile it and see.

They are also different on macOS High Sierra.

I have put the log files on github.

Recompilation of NWCHEM6.8 on Ubuntu makes the double contribution different.

Clicked A Few Times
Hi,

the job doesn't run at all (ubuntu 16.04, nwchem 6.8), it doesn't recognize the 'IPCCSD' keyword.

Afik

Forum Vet
I think you do not compile it correctly.
On Ubuntu 17.10 with NWCHEM6.8, I have repeated the calculation for 6 times before recompilation, and two times after recompilation; and 4 times on MAC, of which 12 log files have all been put on github.

Clicked A Few Times
the problem seems to have been fixed by restarting the machine, weird

Forum Vet
ROHF treatment of radicals and other open-shell systems is one of the great challenges in computational quantum chemistry.

Forum Vet
Can the motivation of the different excitation orbitals be enlightened by the article of Prof. Gordon, et al.: Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments?

Forum Vet
Does anybody try further?


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