From owner-chemistry@ccl.net Sat May 30 02:48:01 2015 From: "Hanusha Bhakhoa hbhakhoa|a|gmail.com" To: CCL Subject: CCL: BSSE computation + L502/L508 Message-Id: <-51406-150530024648-28052-TwtL+1XjfZvNtoCsiVEu+w%server.ccl.net> X-Original-From: "Hanusha Bhakhoa" Date: Sat, 30 May 2015 02:46:48 -0400 Sent to CCL by: "Hanusha Bhakhoa" [hbhakhoa-$-gmail.com] Dear Igors, Thank you very much for your suggestions. SCF=IntRep and SCF=YQC do not work for the BSSE computation (They end up again with error/s L502/L508). SCF=(XQC,IntRep) seems to be working (with normal termination). However, I have obtained a negative BSSE energy value and I am doubtful about this value. Further, this value is not within the range of/close to the BSSE energy value obtained for similar complexes. 1. I would like to ask whether it is possible to get a negative BSSE energy value? 2. How do we usually check whether a BSSE computation is okay or not? Because as per my experience, I can say that nor mal termination does not always mean that a BSSE computation is okay. Please correct me if I am wrong. Answering Dr Serdar Badolu question: I would like to say that I am not interested in the dissociation of the macrocycle and the LiN3 moiety. I am interested in the dissociation of the N3 moiety i.e. XN3 giving XN + N2 I believe that it is correct to carry out a BSSE computation for this dissociation? Thank you very much. Kind regards, Hanusha From owner-chemistry@ccl.net Sat May 30 10:32:00 2015 From: "Abbey Meprathu Philip abbeyphilip88 . gmail.com" To: CCL Subject: CCL:G: transition density file generation Message-Id: <-51407-150530085445-25994-4PzlZAuaHsQwQECSAKDaxA#,#server.ccl.net> X-Original-From: "Abbey Meprathu Philip" Date: Sat, 30 May 2015 08:54:44 -0400 Sent to CCL by: "Abbey Meprathu Philip" [abbeyphilip88[-]gmail.com] Dear CCL members, I am trying to calculate the transition density of a molecule. Using Gaussian I am trying to generate the .cube file which could be used for further calculation. I have input the co-ordinates of the molecule from the crystal structure of the molecule and am using the following command to generate the .cube file. %chk=NI-absorption_cube.chk %mem=1GB # td=(singlets,nstates=12) b3lyp/6-311++g(2d,2p) scrf= (solvent=acetonitrile,pcm) geom=connectivity scf=(convergence=6,maxcycle=512) As I am new to this type of calculation I am not much aware of the commands to use. I want to calculate the transition density from the solid- state crystal co-ordinates and don't want to use the solvent model. So what command should I be using in order to calculate the transition density in the solid state? Should I leave the scrf= (solvent= ) blank? Thank and regards, Abbey From owner-chemistry@ccl.net Sat May 30 11:07:00 2015 From: "Kaushik Hatua kaushikhatua-,-yahoo.in" To: CCL Subject: CCL:G: BSSE computation + error L502/L508 Message-Id: <-51408-150530103128-13764-5fcYL6ycLPzbIjAF125eVQ : server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="_8907D618-A194-4AFB-A637-073694519C55_" Date: Sat, 30 May 2015 20:00:41 +0530 MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua=-=yahoo.in] --_8907D618-A194-4AFB-A637-073694519C55_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Is it start from converged guess? You can try symmetry =3Dnone and integreal=3Dultrafinegrid Sent from Nokia Lumia=20 -----Original Message----- > From: "Hanusha Bhakhoa hbhakhoa.%a%.gmail.com" Sent: =E2=80=8E30-=E2=80=8E05-=E2=80=8E2015 01:27 AM To: "Hatua, Kaushik " Subject: CCL:G: BSSE computation + error L502/L508 Sent to CCL by: "Hanusha Bhakhoa" [hbhakhoa#%#gmail.com] Dear All, Greetings. I have performed a BSSE computation. However, the computation terminates wi= th=20 either error L502 or error L508: 1. Convergence criterion not met. SCF Done: E(RB-P86) =3D -598.104748475 A.U. after 129 cycles NFock=3D128 Conv=3D0.56D-04 -V/T=3D 2.0042 KE=3D 5.956164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+03 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/gaussian/g09/l502.exe 2. Gradient too large for Newton-Raphson -- use scaled steepest descent=20 instead. Alpha Gap=3D -0.045 HL deriv=3D 5.75D-17 ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE=3D 0.00D+00 F=3D -1.20D-= 02 Density matrix breaks symmetry, PCut=3D 1.00D-04 Rerun with SCF=3DIntRep. Error termination via Lnk1e in /opt/gaussian/g09/l508.exe I have tried to solve the above-mentioned problem/s by using=20 1. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc 2. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc 3. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock 4. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dnoincfock integral=3Dultrafin= e None of these are working. I am repeatedly encountering errors L502 and L50= 8. Can you please kindly advise how I may solve this problem? Thank you. Kind regards, Hanusha =20 hbhakhoa|a|gmail.com P.S. The Molecule Specification section of my input file is as follows (jus= t=20 in case, this may be of some help): 0 1 0 1 0 1 C(Fragment=3D1) 0.00000000 2.69461500 -0.78909000 H(Fragment=3D1) 0.37096000 3.39863700 -1.56450700 H(Fragment=3D1) -0.31127400 3.30722600 0.07399400 C(Fragment=3D1) 1.94476600 1.23075500 -1.33337200 H(Fragment=3D1) 1.34744000 0.93668600 -2.21455300 H(Fragment=3D1) 2.68282100 1.97955000 -1.69502200 C(Fragment=3D1) 2.69461500 0.00000000 -0.78909000 H(Fragment=3D1) 3.39863700 -0.37096000 -1.56450700 H(Fragment=3D1) 3.30722600 0.31127400 0.07399400 C(Fragment=3D1) 1.23075500 -1.94476600 -1.33337200 H(Fragment=3D1) 0.93668600 -1.34744000 -2.21455300 H(Fragment=3D1) 1.97955000 -2.68282100 -1.69502200 C(Fragment=3D1) -1.94476600 -1.23075500 -1.33337200 H(Fragment=3D1) -1.34744000 -0.93668600 -2.21455300 H(Fragment=3D1) -2.68282100 -1.97955000 -1.69502200 N(Fragment=3D1) -1.75435400 1.02647000 -0.31644400 H(Fragment=3D1) -2.15329000 1.54755000 0.46796200 N(Fragment=3D1) 1.02647000 1.75435400 -0.31644400 H(Fragment=3D1) 1.54755000 2.15329000 0.46796200 N(Fragment=3D1) 1.75435400 -1.02647000 -0.31644400 H(Fragment=3D1) 2.15329000 -1.54755000 0.46796200 N(Fragment=3D1) -1.02647000 -1.75435400 -0.31644400 H(Fragment=3D1) -1.54755000 -2.15329000 0.46796200 C(Fragment=3D1) 0.00000000 -2.69461500 -0.78909000 H(Fragment=3D1) 0.31127400 -3.30722600 0.07399400 H(Fragment=3D1) -0.37096000 -3.39863700 -1.56450700 C(Fragment=3D1) -2.69461500 0.00000000 -0.78909000 H(Fragment=3D1) -3.30722600 -0.31127400 0.07399400 H(Fragment=3D1) -3.39863700 0.37096000 -1.56450700 C(Fragment=3D1) -1.23075500 1.94476600 -1.33337200 H(Fragment=3D1) -1.97955000 2.68282100 -1.69502200 H(Fragment=3D1) -0.93668600 1.34744000 -2.21455300 N(Fragment=3D1) 0.00000000 0.00000000 2.50106700 N(Fragment=3D2) 0.00000000 0.00000000 3.70641700 N(Fragment=3D2) 0.00000000 0.00000000 4.88045900 Li(Fragment=3D1) 0.00000000 0.00000000 0.63747700 -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_8907D618-A194-4AFB-A637-073694519C55_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"
Is it start from converged guess?
You can try symmetry= =3Dnone and integreal=3Dultrafinegrid

Sent from Nokia Lumia
<= /div>
From: Hanusha Bhakhoa hbhakhoa.%a%.gmail.com
Sent: = = =E2=80=8E30-=E2=80=8E05-=E2=80=8E2015 01:27 AM
To: Hatua, Kaushik
Subject: CCL:G: BSSE computation + error L502/L508


Sent to CCL by: "Hanusha  Bhakhoa" [hbhakhoa#%#gmail.com]
Dea= r All,
Greetings.
I have performed a BSSE computation. However, the c= omputation terminates with
either error L502 or error L508:

1. C= onvergence criterion not met.
SCF Done:  E(RB-P86) =3D  -598.1= 04748475     A.U. after  129 cycles
NFock=3D128=   Conv=3D0.56D-04     -V/T=3D 2.0042
KE=3D 5.95= 6164485727D+02 PE=3D-3.281982269130D+03 EE=3D 1.143134593305D+03
Converg= ence failure -- run terminated.
Error termination via Lnk1e in /opt/gaus= sian/g09/l502.exe

2. Gradient too large for Newton-Raphson -- use sc= aled steepest descent
instead.
Alpha Gap=3D    -0.045= HL deriv=3D 5.75D-17
ILin=3D 1 X=3D0.000D+00 Y=3D-5.981051515744D+02 DE= =3D 0.00D+00 F=3D -1.20D-02
Density matrix breaks symmetry, PCut=3D 1.00= D-04
Rerun with SCF=3DIntRep.
Error termination via Lnk1e in /opt/gau= ssian/g09/l508.exe

I have tried to solve the above-mentioned problem= /s by using

1. #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dqc
2. = #p 6-311g(d,p) counterpoise=3D2 bp86 scf=3Dxqc
3. #p 6-311g(d,p) counter= poise=3D2 bp86 scf=3Dnoincfock
4. #p 6-311g(d,p) counterpoise=3D2 bp86 s= cf=3Dnoincfock integral=3Dultrafine

None of these are working. I am = repeatedly encountering errors L502 and L508.
Can you please kindly advi= se how I may solve this problem?
Thank you.
Kind regards,
Hanusha&= nbsp;
hbhakhoa|a|gmail.com

P.S. The Molecule Specification secti= on of my input file is as follows (just
in case, this may be of some he= lp):

0 1 0 1 0 1
C(Fragment=3D1)      0= .00000000    2.69461500   -0.78909000
H(Fragme= nt=3D1)      0.37096000    3.398637= 00   -1.56450700
H(Fragment=3D1)     -0.3= 1127400    3.30722600    0.07399400
C(Fra= gment=3D1)      1.94476600    1.230= 75500   -1.33337200
H(Fragment=3D1)    &n= bsp; 1.34744000    0.93668600   -2.21455300
H(= Fragment=3D1)      2.68282100    1.= 97955000   -1.69502200
C(Fragment=3D1)    = ;  2.69461500    0.00000000   -0.78909000
= H(Fragment=3D1)      3.39863700   -0.37= 096000   -1.56450700
H(Fragment=3D1)    &= nbsp; 3.30722600    0.31127400    0.07399400<= br> C(Fragment=3D1)      1.23075500   -1= .94476600   -1.33337200
H(Fragment=3D1)   &nbs= p;  0.93668600   -1.34744000   -2.21455300
H(F= ragment=3D1)      1.97955000   -2.682821= 00   -1.69502200
C(Fragment=3D1)     -1.9= 4476600   -1.23075500   -1.33337200
H(Fragment=3D1)=      -1.34744000   -0.93668600   -2= .21455300
H(Fragment=3D1)     -2.68282100 &nbs= p; -1.97955000   -1.69502200
N(Fragment=3D1)   = ;  -1.75435400    1.02647000   -0.31644400 H(Fragment=3D1)     -2.15329000    1.5= 4755000    0.46796200
N(Fragment=3D1)   &= nbsp;  1.02647000    1.75435400   -0.31644400=
H(Fragment=3D1)      1.54755000  &n= bsp; 2.15329000    0.46796200
N(Fragment=3D1)  = ;    1.75435400   -1.02647000   -0.31644= 400
H(Fragment=3D1)      2.15329000  = ; -1.54755000    0.46796200
N(Fragment=3D1)  &= nbsp;  -1.02647000   -1.75435400   -0.31644400
= H(Fragment=3D1)     -1.54755000   -2.1532900= 0    0.46796200
C(Fragment=3D1)    &= nbsp; 0.00000000   -2.69461500   -0.78909000
H(Frag= ment=3D1)      0.31127400   -3.30722600&= nbsp;   0.07399400
H(Fragment=3D1)     -0= .37096000   -3.39863700   -1.56450700
C(Fragment=3D= 1)     -2.69461500    0.00000000 &n= bsp; -0.78909000
H(Fragment=3D1)     -3.30722600&nb= sp;  -0.31127400    0.07399400
H(Fragment=3D1) = ;    -3.39863700    0.37096000   -1= .56450700
C(Fragment=3D1)     -1.23075500 &nbs= p;  1.94476600   -1.33337200
H(Fragment=3D1)  =    -1.97955000    2.68282100   -1.695022= 00
H(Fragment=3D1)     -0.93668600   = ; 1.34744000   -2.21455300
N(Fragment=3D1)   &= nbsp;  0.00000000    0.00000000    2.501= 06700
N(Fragment=3D2)      0.00000000 &nb= sp;  0.00000000    3.70641700
N(Fragment=3D2) =      0.00000000    0.00000000  = ;  4.88045900
Li(Fragment=3D1)     0.00000000&= nbsp;   0.00000000    0.63747700



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