From owner-chemistry@ccl.net Fri Feb 27 08:55:01 2015
From: "Sergio Manzetti sergio.manzetti|outlook.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: Pseudopotential format in G09 input file
Message-Id: <-51064-150227085342-27365-7PsYfBPBEsHUvUKgHqKZRw,,server.ccl.net>
X-Original-From: "Sergio  Manzetti" <sergio.manzetti**outlook.com>
Date: Fri, 27 Feb 2015 08:53:31 -0500


Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti*_*outlook.com]
Dear all, trying to insert the basis set from the Stuttgart Cologne group under the molecular coordinates, I get repeatedly that there is a syntax error:

QPErr --- A syntax error was detected in the input line.
 ECP60MDF 5 60
 '


for the following basis set:

Re 0
ECP60MDF 5 60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 12.163814 421.970300
2 7.107595 50.134439
P-H
4
2 9.684597 88.481910
2 9.476214 176.787220
2 7.668066 10.434338
2 5.055156 20.458743
D-H
4
2 6.509888 43.162431
2 6.091216 64.767759
2 4.164006 5.340301
2 4.407379 8.243332
F-H
2
2 2.562658 7.244543
2 2.521549 9.659266
G-H
2
2 4.034599 -7.974940
2 4.009628 -9.882736


What would the right format for this basis set be?

Thanks


From owner-chemistry@ccl.net Fri Feb 27 11:06:01 2015
From: "Gutsev, Gennady L. gennady.gutsev-$-famu.edu" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Pseudopotential format in G09 input file
Message-Id: <-51065-150227105956-4944-Rr4o5aWi4ZjsqLT0dVNTgw,+,server.ccl.net>
X-Original-From: "Gutsev, Gennady L." <gennady.gutsev() famu.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="iso-8859-1"
Date: Fri, 27 Feb 2015 15:59:47 +0000
MIME-Version: 1.0


Sent to CCL by: "Gutsev, Gennady L." [gennady.gutsev(-)famu.edu]
Sergio,
this is not the basis set but the projector.

________________________________________
> From: owner-chemistry+gennady.gutsev==famu.edu%ccl.net <owner-chemistry+gennady.gutsev==famu.edu%ccl.net> on behalf of Sergio Manzetti sergio.manzetti|outlook.com <owner-chemistry%ccl.net>
Sent: Friday, February 27, 2015 8:53 AM
To: Gutsev, Gennady L.
Subject: CCL: Pseudopotential format in G09 input file

Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti*_*outlook.com]
Dear all, trying to insert the basis set from the Stuttgart Cologne group under the molecular coordinates, I get repeatedly that there is a syntax error:

QPErr --- A syntax error was detected in the input line.
 ECP60MDF 5 60
 '


for the following basis set:

Re 0
ECP60MDF 5 60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 12.163814 421.970300
2 7.107595 50.134439
P-H
4
2 9.684597 88.481910
2 9.476214 176.787220
2 7.668066 10.434338
2 5.055156 20.458743
D-H
4
2 6.509888 43.162431
2 6.091216 64.767759
2 4.164006 5.340301
2 4.407379 8.243332
F-H
2
2 2.562658 7.244543
2 2.521549 9.659266
G-H
2
2 4.034599 -7.974940
2 4.009628 -9.882736


What would the right format for this basis set be?

Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Fri Feb 27 11:44:01 2015
From: "somaye ghasemi somaye1304(a)yahoo.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: frequency dependent hyperpolarizability
Message-Id: <-51066-150227111047-6853-wlj79LMFI3trGquUo5V6aQ!^!server.ccl.net>
X-Original-From: "somaye  ghasemi" <somaye1304{=}yahoo.com>
Date: Fri, 27 Feb 2015 11:10:46 -0500


Sent to CCL by: "somaye  ghasemi" [somaye1304 ~~ yahoo.com]
I am using  cam-b3lyp/6-31g(d) POLAR cphf=rdfreq in gaussian 09 to 
calculate the
 frequency-dependent hyperpolarizability. Finally I got 18 beta tensor 
elements.
 Does anyone know exactly what these 18 tensors are?
  and how i can obtain B(-2w,w,w) from these 18 tensor?

thank you