IPCCSD
Clicked A Few Times
1:42:53 AM PDT - Mon, May 28th 2018
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
9:19:41 AM PDT - Mon, May 28th 2018
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
9:35:26 AM PDT - Mon, May 28th 2018
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
12:53:03 AM PDT - Tue, May 29th 2018
Hi,

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

Afik

Forum Vet
4:26:29 AM PDT - Tue, May 29th 2018
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
6:18:39 AM PDT - Wed, May 30th 2018
the problem seems to have been fixed by restarting the machine, weird

Forum Vet
5:16:33 AM PDT - Thu, May 31st 2018
ROHF treatment of radicals and other open-shell systems is one of the great challenges in computational quantum chemistry.

Forum Vet
8:35:25 PM PST - Fri, Dec 28th 2018
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
6:18:21 PM PST - Tue, Jan 29th 2019
Does anybody try further?


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