IPCCSD

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Posts 15
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 Regular
Threads 64
Posts 299
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
Edited On 8:54:10 PM PST - Thu, Feb 21st 2019 by Xiongyan21

Forum Regular
Threads 64
Posts 299
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.
Edited On 6:09:28 PM PDT - Sun, Jun 24th 2018 by Xiongyan21

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Posts 15
Hi,

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

Afik

Forum Regular
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Posts 299
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.
Edited On 4:33:57 PM PDT - Sun, Mar 10th 2019 by Xiongyan21

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

Forum Regular
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Posts 299
ROHF treatment of radicals and other open-shell systems is one of the great challenges in computational quantum chemistry.
Edited On 11:39:44 PM PST - Mon, Dec 16th 2019 by Xiongyan21

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Threads 64
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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?
Edited On 7:07:20 AM PST - Sat, Feb 2nd 2019 by Xiongyan21

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Threads 64
Posts 299
Does anybody try further?
Edited On 11:56:53 PM PST - Mon, Dec 16th 2019 by Xiongyan21


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