From owner-chemistry@ccl.net Fri Apr 26 05:22:01 2019
From: "Rados aw Kami ski rkaminski85.:.gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: Finding final total energy in Gaussian outputs
Message-Id: <-53714-190426052124-7908-VufT4urpfczE+bnKnxD02w() server.ccl.net>
X-Original-From: "Rados  aw  Kami  ski" <rkaminski85+*+gmail.com>
Date: Fri, 26 Apr 2019 05:21:22 -0400


Sent to CCL by: "Rados  aw  Kami  ski" [rkaminski85+/-gmail.com]
Dear All,

A simple question regarding total energy values obtained after 
optimisation in Gaussian. Where in the output files I find the final 
total energy in the following cases:

=======

1. # B3LYP/6-311++G** Opt

This should be straightforward to look for last "SCF Done:  E(RB3LYP) =" 
string. Is that correct?

=======

2. # B3LYP/6-311++G** Opt EmpiricalDispersion=GD3BJ

As in 1., but does the final "SCF Done:  E(RB3LYP) =" string includes 
Grimme contribution to the energy?

=======

3. # ONIOM(B3LYP/6-311++G**:UFF) Opt

In this case I keep the low-level fixed and optimise only central 
molecule (high-level layer). In output I find both strings:

"SCF Done:  E(RB3LYP) ="
and
"ONIOM: extrapolated energy ="

The latter is in fact the total ONIOM energy printed by GaussView. Since 
I'm unsure what does "extrapolated" means in this case I am unsure which 
energy is which. Many thanks for explanation. Also, can I extract the 
final energy of the central molecule only from these computations?

=======

4. Again, same as in 3. but also including the 
"EmpiricalDispersion=GD3BJ" keyword.

=======

Many thanks in advance,

Radek


From owner-chemistry@ccl.net Fri Apr 26 18:53:00 2019
From: "Ty Christian Balduf tybalduf###ku.edu" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Printing Two Electron Exchange Correlation Integrals
Message-Id: <-53715-190426142827-24989-7q4kQbJAoDVmMy33BG3Rng]![server.ccl.net>
X-Original-From: "Ty Christian Balduf" <tybalduf||ku.edu>
Date: Fri, 26 Apr 2019 14:28:26 -0400


Sent to CCL by: "Ty Christian Balduf" [tybalduf[a]ku.edu]
Are there any electronic structure programs that print the exchange-correlation (XC) integrals for a given 
DFT functional? These integrals are of the form <pq|w|rs>, where w is an XC kernel specific to a given 
functional and pqrs label arbitrary MOs.

I'm trying to make a Python code that can do TDHF/KS, with the prior SCF done using an existing 
electronic structure package. I have it working fine for TDHF, but TDKS requires these XC integrals and I 
can't find any program that prints them (or the atomic orbital basis equivalent). Ideally, if this option 
exists in Gaussian, that would be most helpful to me, but I would be interested to see if any program will 
print these.

This question is also posted at the Chemistry Stack Exchange website: 
https://chemistry.stackexchange.com/questions/114384/dft-exchange-correlation-two-electron-integrals

Ty Balduf
tybalduf-.-ku.edu