From owner-chemistry@ccl.net Mon Jul 14 09:26:01 2008 From: "Marc Walter mdwalter],[email.unc.edu" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37340-080713225912-11419-5cY3l86rit5A2Rgsg74OWQ,+,server.ccl.net> X-Original-From: Marc Walter Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 13 Jul 2008 22:16:25 -0400 MIME-Version: 1.0 Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu] Dear CCLers, I try to calculate an organo-iron complex using Gaussian03 using the following input. However, even after several modification the only message I received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE". I also changed the basis set and pseudopotentials for Fe to LANL2DZ, but no improvement. Thanks in advance and your input is very much appreciated. Best regards, Marc Walter #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO nitrido 0 1 H 3.83027 1.18317 -3.86103 H 2.86693 -1.00923 -3.79748 ... more coordinates H 1.52680 1.90455 3.68402 H -2.84537 -0.27327 4.02218 C H N 6-31G(d,p) **** FE 0 S 3 1.00 20.5130280 0.2347140 9.7767920 -0.8775270 4.5735990 -0.3416360 S 1 1.00 1.9499100 1.0000000 S 1 1.00 0.7664880 1.0000000 S 1 1.00 0.1007980 1.0000000 S 1 1.00 0.0375160 1.0000000 S 1 1.00 0.0100000 1.0000000 P 2 1.00 63.1253260 0.0271470 11.6568550 -1.0118750 P 2 1.00 5.1786610 0.2151680 2.0355320 0.8250950 P 1 1.00 0.7088180 1.0000000 P 1 1.00 0.1101680 1.0000000 P 1 1.00 0.0294440 1.0000000 D 4 1.00 33.6667900 0.0365290 10.2356950 0.1828250 3.4664880 0.4370690 1.1272960 0.5751780 D 1 1.00 0.3082470 1.0000000 D 1 1.00 0.0800000 1.0000000 F 1 1.00 2.0000000 1.0000000 **** FE 0 FE-ECP 3 10 F POTENTIAL 1 2 1.000000000 0.000000000 S-F POTENTIAL 2 2 20.930000000 253.749588000 2 9.445000000 37.922845000 P-F POTENTIAL 2 2 21.760000000 161.036812000 2 9.178000000 27.651298000 D-F POTENTIAL 2 2 25.900000000 -24.431276000 2 8.835000000 -1.434251000 **** From owner-chemistry@ccl.net Mon Jul 14 11:18:00 2008 From: "Rajagopalan S. r.subramanian]_[ipc.uni-stuttgart.de" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37341-080714111612-12762-YKGAkw9/wenP5ujG8ZJIEA[#]server.ccl.net> X-Original-From: "Rajagopalan S." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 14 Jul 2008 16:39:01 +0200 MIME-Version: 1.0 Sent to CCL by: "Rajagopalan S." [r.subramanian{=}ipc.uni-stuttgart.de] Hi, try like this... #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO nitrido 0 1 H 3.83027 1.18317 -3.86103 H 2.86693 -1.00923 -3.79748 ... more coordinates H 1.52680 1.90455 3.68402 H -2.84537 -0.27327 4.02218 [a blank line here !!!!!] FE 0 S 3 1.00 20.5130280 0.2347140 9.7767920 -0.8775270 4.5735990 -0.3416360 S 1 1.00 1.9499100 1.0000000 S 1 1.00 0.7664880 1.0000000 S 1 1.00 0.1007980 1.0000000 S 1 1.00 0.0375160 1.0000000 S 1 1.00 0.0100000 1.0000000 P 2 1.00 63.1253260 0.0271470 11.6568550 -1.0118750 P 2 1.00 5.1786610 0.2151680 2.0355320 0.8250950 P 1 1.00 0.7088180 1.0000000 P 1 1.00 0.1101680 1.0000000 P 1 1.00 0.0294440 1.0000000 D 4 1.00 33.6667900 0.0365290 10.2356950 0.1828250 3.4664880 0.4370690 1.1272960 0.5751780 D 1 1.00 0.3082470 1.0000000 D 1 1.00 0.0800000 1.0000000 F 1 1.00 2.0000000 1.0000000 **** C H N 6-31G(d,p) **** [a blank line here !!!!!] Fe 0 SDD [3 blank lines here!!!!!] regards, raja. Marc Walter mdwalter],[email.unc.edu wrote: > > Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu] > Dear CCLers, > > I try to calculate an organo-iron complex using Gaussian03 using the > following input. However, even after several modification the only > message I received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT > LINE". I also changed the basis set and pseudopotentials for Fe > to LANL2DZ, but no improvement. > > Thanks in advance and your input is very much appreciated. > > Best regards, > > Marc Walter > > > > > #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO > > nitrido > > 0 1 > H 3.83027 1.18317 -3.86103 > H 2.86693 -1.00923 -3.79748 > ... more coordinates > H 1.52680 1.90455 3.68402 > H -2.84537 -0.27327 4.02218 > > C H N > 6-31G(d,p) > **** > > FE 0 > S 3 1.00 > 20.5130280 0.2347140 > 9.7767920 -0.8775270 > 4.5735990 -0.3416360 > S 1 1.00 > 1.9499100 1.0000000 > S 1 1.00 > 0.7664880 1.0000000 > S 1 1.00 > 0.1007980 1.0000000 > S 1 1.00 > 0.0375160 1.0000000 > S 1 1.00 > 0.0100000 1.0000000 > P 2 1.00 > 63.1253260 0.0271470 > 11.6568550 -1.0118750 > P 2 1.00 > 5.1786610 0.2151680 > 2.0355320 0.8250950 > P 1 1.00 > 0.7088180 1.0000000 > P 1 1.00 > 0.1101680 1.0000000 > P 1 1.00 > 0.0294440 1.0000000 > D 4 1.00 > 33.6667900 0.0365290 > 10.2356950 0.1828250 > 3.4664880 0.4370690 > 1.1272960 0.5751780 > D 1 1.00 > 0.3082470 1.0000000 > D 1 1.00 > 0.0800000 1.0000000 > F 1 1.00 > 2.0000000 1.0000000 > **** > > FE 0 > FE-ECP 3 10 > F POTENTIAL > 1 > 2 1.000000000 0.000000000 > S-F POTENTIAL > 2 > 2 20.930000000 253.749588000 > 2 9.445000000 37.922845000 > P-F POTENTIAL > 2 > 2 21.760000000 161.036812000 > 2 9.178000000 27.651298000 > D-F POTENTIAL > 2 > 2 25.900000000 -24.431276000 > 2 8.835000000 -1.434251000 > ****http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > -- ------------------------------------------------------------- Rajagopalan Subramanian Institut fuer Physikalische Chemie, Universitaet Stuttgart, Zi-9.356, Pfaffenwaldring 55, D-70569 Stuttgart, Germany EU. tel.: +49 711 685 64464, fax: +49 711 685 64443 e-mail: r.subramanian[-]ipc.uni-stuttgart.de ------------------------------------------------------------- From owner-chemistry@ccl.net Mon Jul 14 12:01:01 2008 From: "Reinaldo Pis Diez reinaldo.pisdiez]~[gmail.com" To: CCL Subject: CCL: G03 Input- Syntax error Message-Id: <-37342-080714115227-30117-lYbOOKSZP67eF+mz2IbF+A:+:server.ccl.net> X-Original-From: "Reinaldo Pis Diez" Content-Type: multipart/alternative; boundary="----=_Part_59009_14006776.1216046848019" Date: Mon, 14 Jul 2008 11:47:27 -0300 MIME-Version: 1.0 Sent to CCL by: "Reinaldo Pis Diez" [reinaldo.pisdiez..gmail.com] ------=_Part_59009_14006776.1216046848019 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Mark, #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO > > nitrido > > 0 1 > H 3.83027 1.18317 -3.86103 > H 2.86693 -1.00923 -3.79748 > ... more coordinates > H 1.52680 1.90455 3.68402 > H -2.84537 -0.27327 4.02218 > > C H N > 6-31G(d,p) > **** > > FE 0 Unless you've made a typo here when writing your post, there shouldn't be a blank line within the basis sets specification list. A blank line must separate basis sets list from pseudos list. Hope this helps. Regards, Reinaldo ------=_Part_59009_14006776.1216046848019 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Mark,

#b3pw91/GEN PSEUDO=Read fopt freq Population=NBO

 nitrido

 0 1
 H        3.83027        1.18317       -3.86103
 H        2.86693       -1.00923       -3.79748
 ... more coordinates
 H        1.52680        1.90455        3.68402
 H       -2.84537       -0.27327        4.02218

C H N
6-31G(d,p)
****

FE     0
 
Unless you've made a typo here when writing your post, there shouldn't be a blank line within the basis sets specification list. A blank line must separate basis sets list from pseudos list.   
Hope this helps. Regards,
 
Reinaldo
------=_Part_59009_14006776.1216046848019-- From owner-chemistry@ccl.net Mon Jul 14 12:35:01 2008 From: "Ol Ga eurisco1[A]pochta.ru" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37343-080714122107-17343-Usu0dEtqcuEEaU8x86m3Dw-.-server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 14 Jul 2008 12:21:02 -0400 Sent to CCL by: "Ol Ga" [eurisco1*pochta.ru] Dear Marc Walter! Correct input in Your case is test job 356 from Gaussian tests. As you can see below You need delete blank lines and type in the end of job description of pseudopotentials and atoms. #p b3pw91/gen pseudo=read fopt freq Gaussian Test Job 357 (Part 2): PbCl4 LANL2+SHC with f functions 0,1 Pb Cl,1,R Cl,1,R,2,T Cl,1,R,2,T,3,T,1 Cl,1,R,2,T,3,T,-1 R=2.32946251 T=109.47122063 Pb 0 LANL2DZ f 1 1.0 0.3 1.0 **** Cl 0 SHC f 1 1.0 0.6 1.0 **** Pb 0 LANL2DZ Cl 0 SHC ----- Original Message ----- > From: "Marc Walter mdwalter],[email.unc.edu" To: "Ga, Ol " Sent: Monday, July 14, 2008 6:16 AM Subject: CCL:G: G03 Input- Syntax error > > > Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu] > Dear CCLers, > > I try to calculate an organo-iron complex using Gaussian03 using the > following input. However, even after several modification the only > message I received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE". > I also changed the basis set and pseudopotentials for Fe > to LANL2DZ, but no improvement. > > Thanks in advance and your input is very much appreciated. > > Best regards, > > Marc Walter > > > > > #b3pw91/GEN PSEUDO=Read fopt freq Population=NBO > > nitrido > > 0 1 > H 3.83027 1.18317 -3.86103 > H 2.86693 -1.00923 -3.79748 > ... more coordinates > H 1.52680 1.90455 3.68402 > H -2.84537 -0.27327 4.02218 > > C H N > 6-31G(d,p) > **** > > FE 0 > S 3 1.00 > 20.5130280 0.2347140 > 9.7767920 -0.8775270 > 4.5735990 -0.3416360 > S 1 1.00 > 1.9499100 1.0000000 > S 1 1.00 > 0.7664880 1.0000000 > S 1 1.00 > 0.1007980 1.0000000 > S 1 1.00 > 0.0375160 1.0000000 > S 1 1.00 > 0.0100000 1.0000000 > P 2 1.00 > 63.1253260 0.0271470 > 11.6568550 -1.0118750 > P 2 1.00 > 5.1786610 0.2151680 > 2.0355320 0.8250950 > P 1 1.00 > 0.7088180 1.0000000 > P 1 1.00 > 0.1101680 1.0000000 > P 1 1.00 > 0.0294440 1.0000000 > D 4 1.00 > 33.6667900 0.0365290 > 10.2356950 0.1828250 > 3.4664880 0.4370690 > 1.1272960 0.5751780 > D 1 1.00 > 0.3082470 1.0000000 > D 1 1.00 > 0.0800000 1.0000000 > F 1 1.00 > 2.0000000 1.0000000 > **** > > FE 0 > FE-ECP 3 10 > F POTENTIAL > 1 > 2 1.000000000 0.000000000 > S-F POTENTIAL > 2 > 2 20.930000000 253.749588000 > 2 9.445000000 37.922845000 > P-F POTENTIAL > 2 > 2 21.760000000 161.036812000 > 2 9.178000000 27.651298000 > D-F POTENTIAL > 2 > 2 25.900000000 -24.431276000 > 2 8.835000000 -1.434251000 > **** From owner-chemistry@ccl.net Mon Jul 14 13:14:00 2008 From: "veronica ferraresi veroferraresi * gmail.com" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37344-080714131245-22201-VuxkDEQQpfR/RU88oDVRWQ[a]server.ccl.net> X-Original-From: "veronica ferraresi" Content-Type: multipart/alternative; boundary="----=_Part_40558_26238828.1216055541910" Date: Mon, 14 Jul 2008 14:12:21 -0300 MIME-Version: 1.0 Sent to CCL by: "veronica ferraresi" [veroferraresi(0)gmail.com] ------=_Part_40558_26238828.1216055541910 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, I think it's pop=3Dnbo or pop(nbo), not population... cheers, Ver=F3nica. 2008/7/14 Rajagopalan S. r.subramanian]_[ipc.uni-stuttgart.de < owner-chemistry~!~ccl.net>: > > Sent to CCL by: "Rajagopalan S." [r.subramanian{=3D}ipc.uni-stuttgart.de] > Hi, > try like this... > > #b3pw91/GEN PSEUDO=3DRead fopt freq Population=3DNBO > > nitrido > > 0 1 > H 3.83027 1.18317 -3.86103 > H 2.86693 -1.00923 -3.79748 > ... more coordinates > H 1.52680 1.90455 3.68402 > H -2.84537 -0.27327 4.02218 > [a blank line here !!!!!] > FE 0 > S 3 1.00 > 20.5130280 0.2347140 > 9.7767920 -0.8775270 > 4.5735990 -0.3416360 > S 1 1.00 > 1.9499100 1.0000000 > S 1 1.00 > 0.7664880 1.0000000 > S 1 1.00 > 0.1007980 1.0000000 > S 1 1.00 > 0.0375160 1.0000000 > S 1 1.00 > 0.0100000 1.0000000 > P 2 1.00 > 63.1253260 0.0271470 > 11.6568550 -1.0118750 > P 2 1.00 > 5.1786610 0.2151680 > 2.0355320 0.8250950 > P 1 1.00 > 0.7088180 1.0000000 > P 1 1.00 > 0.1101680 1.0000000 > P 1 1.00 > 0.0294440 1.0000000 > D 4 1.00 > 33.6667900 0.0365290 > 10.2356950 0.1828250 > 3.4664880 0.4370690 > 1.1272960 0.5751780 > D 1 1.00 > 0.3082470 1.0000000 > D 1 1.00 > 0.0800000 1.0000000 > F 1 1.00 > 2.0000000 1.0000000 > **** > C H N > 6-31G(d,p) > **** > [a blank line here !!!!!] > Fe 0 > SDD > [3 blank lines here!!!!!] > > regards, raja. > > Marc Walter mdwalter],[email.unc.edu wrote: > >> >> Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu] >> Dear CCLers, >> >> I try to calculate an organo-iron complex using Gaussian03 using the >> following input. However, even after several modification the only messa= ge I >> received was "A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE". I also cha= nged >> the basis set and pseudopotentials for Fe >> to LANL2DZ, but no improvement. >> >> Thanks in advance and your input is very much appreciated. >> >> Best regards, >> >> Marc Walter >> >> >> >> >> #b3pw91/GEN PSEUDO=3DRead fopt freq Population=3DNBO >> >> nitrido >> >> 0 1 >> H 3.83027 1.18317 -3.86103 >> H 2.86693 -1.00923 -3.79748 >> ... more coordinates >> H 1.52680 1.90455 3.68402 >> H -2.84537 -0.27327 4.02218 >> >> C H N >> 6-31G(d,p) >> **** >> >> FE 0 >> S 3 1.00 >> 20.5130280 0.2347140 >> 9.7767920 -0.8775270 >> 4.5735990 -0.3416360 >> S 1 1.00 >> 1.9499100 1.0000000 >> S 1 1.00 >> 0.7664880 1.0000000 >> S 1 1.00 >> 0.1007980 1.0000000 >> S 1 1.00 >> 0.0375160 1.0000000 >> S 1 1.00 >> 0.0100000 1.0000000 >> P 2 1.00 >> 63.1253260 0.0271470 >> 11.6568550 -1.0118750 >> P 2 1.00 >> 5.1786610 0.2151680 >> 2.0355320 0.8250950 >> P 1 1.00 >> 0.7088180 1.0000000 >> P 1 1.00 >> 0.1101680 1.0000000 >> P 1 1.00 >> 0.0294440 1.0000000 >> D 4 1.00 >> 33.6667900 0.0365290 >> 10.2356950 0.1828250 >> 3.4664880 0.4370690 >> 1.1272960 0.5751780 >> D 1 1.00 >> 0.3082470 1.0000000 >> D 1 1.00 >> 0.0800000 1.0000000 >> F 1 1.00 >> 2.0000000 1.0000000 >> **** >> >> FE 0 >> FE-ECP 3 10 >> F POTENTIAL >> 1 >> 2 1.000000000 0.000000000 >> S-F POTENTIAL >> 2 >> 2 20.930000000 253.749588000 >> 2 9.445000000 37.922845000 >> P-F POTENTIAL >> 2 >> 2 21.760000000 161.036812000 >> 2 9.178000000 27.651298000 >> D-F POTENTIAL >> 2 >> 2 25.900000000 -24.431276000 >> 2 8.835000000 -1.434251000 >> ****http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >> http://server.ccl.net/chemistry/announcements/conferences/> >> >> > -- > ------------------------------------------------------------- > Rajagopalan Subramanian > Institut fuer Physikalische Chemie, Universitaet Stuttgart, > Zi-9.356, Pfaffenwaldring 55, D-70569 Stuttgart, Germany EU. > > tel.: +49 711 685 64464, fax: +49 711 685 64443 > e-mail: r.subramanian*ipc.uni-stuttgart.de > ------------------------------------------------------------- > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > ------=_Part_40558_26238828.1216055541910 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi,
I think it's pop=3Dnbo or pop(nbo), not population...
cheers,= Ver=F3nica.

2008/7/14 Rajagopalan S. r.s= ubramanian]_[ipc.uni-stuttgart.de <owner-chemistry~!~ccl.net>:

Sent to CCL by: "Rajagopalan S." [r.subramanian{=3D}ipc.uni-stuttgart.de]
Hi,
try like this...

#b3pw91/GEN PSEUDO=3DRead fopt freq Population=3DNBO

nitrido

 0 1
 H        3.83027        1.183= 17       -3.86103
 H        2.86693       -1.00923 &n= bsp;     -3.79748
 ... more coordinates
 H        1.52680        1.904= 55        3.68402
 H       -2.84537       -0.27327   =      4.02218
[a blank line here !!!!!]
FE     0
S     3     1.00
          20.5130280         =      0.2347140
           9.7767920       &n= bsp;     -0.8775270
           4.5735990       &n= bsp;     -0.3416360
S     1     1.00
           1.9499100       &n= bsp;      1.0000000
S     1     1.00
           0.7664880       &n= bsp;      1.0000000
S     1     1.00
           0.1007980       &n= bsp;      1.0000000
S     1     1.00
           0.0375160       &n= bsp;      1.0000000
S     1     1.00
           0.0100000       &n= bsp;      1.0000000
P     2     1.00
          63.1253260         =      0.0271470
          11.6568550         =     -1.0118750
P     2     1.00
           5.1786610       &n= bsp;      0.2151680
           2.0355320       &n= bsp;      0.8250950
P     1     1.00
           0.7088180       &n= bsp;      1.0000000
P     1     1.00
           0.1101680       &n= bsp;      1.0000000
P     1     1.00
           0.0294440       &n= bsp;      1.0000000
D     4     1.00
          33.6667900         =      0.0365290
          10.2356950         =      0.1828250
           3.4664880       &n= bsp;      0.4370690
           1.1272960       &n= bsp;      0.5751780
D     1     1.00
           0.3082470       &n= bsp;      1.0000000
D     1     1.00
           0.0800000       &n= bsp;      1.0000000
F     1     1.00
           2.0000000       &n= bsp;      1.0000000
****
C H N
6-31G(d,p)
****
[a blank line here !!!!!]
Fe 0
SDD
[3 blank lines here!!!!!]

regards, raja.

Marc Walter mdwalter],[e= mail.unc.edu wrote:

Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu]
Dear CCLers,

I try to calculate an organo-iron complex using Gaussian03 using the follow= ing input. However, even after several modification the only message I rece= ived was "A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE". I also = changed the basis set and pseudopotentials for Fe
to LANL2DZ, but no improvement.

Thanks in advance and your input is very much appreciated.

Best regards,

Marc Walter




#b3pw91/GEN PSEUDO=3DRead fopt freq Population=3DNBO

 nitrido

 0 1
 H        3.83027        1.18= 317       -3.86103
 H        2.86693       -1.00923 &= nbsp;     -3.79748
 ... more coordinates
 H        1.52680        1.90= 455        3.68402
 H       -2.84537       -0.27327  =      4.02218

C H N
6-31G(d,p)
****

FE     0
S     3     1.00
           20.5130280       &= nbsp;      0.2347140
            9.7767920       &= nbsp;     -0.8775270
            4.5735990       &= nbsp;     -0.3416360
S     1     1.00
            1.9499100       &= nbsp;      1.0000000
S     1     1.00
            0.7664880       &= nbsp;      1.0000000
S     1     1.00
            0.1007980       &= nbsp;      1.0000000
S     1     1.00
            0.0375160       &= nbsp;      1.0000000
S     1     1.00
            0.0100000       &= nbsp;      1.0000000
P     2     1.00
           63.1253260       &= nbsp;      0.0271470
           11.6568550       &= nbsp;     -1.0118750
P     2     1.00
            5.1786610       &= nbsp;      0.2151680
            2.0355320       &= nbsp;      0.8250950
P     1     1.00
            0.7088180       &= nbsp;      1.0000000
P     1     1.00
            0.1101680       &= nbsp;      1.0000000
P     1     1.00
            0.0294440       &= nbsp;      1.0000000
D     4     1.00
           33.6667900       &= nbsp;      0.0365290
           10.2356950       &= nbsp;      0.1828250
            3.4664880       &= nbsp;      0.4370690
            1.1272960       &= nbsp;      0.5751780
D     1     1.00
            0.3082470       &= nbsp;      1.0000000
D     1     1.00
            0.0800000       &= nbsp;      1.0000000
F     1     1.00
            2.0000000       &= nbsp;      1.0000000
****

FE     0
FE-ECP   3   10
F POTENTIAL
 1
2              1.000000000    =        0.000000000
S-F POTENTIAL
 2
2             20.930000000     &nbs= p;    253.749588000
2              9.445000000    =       37.922845000
P-F POTENTIAL
 2
2             21.760000000     &nbs= p;    161.036812000
2              9.178000000    =       27.651298000
D-F POTENTIAL
 2
2             25.900000000     &nbs= p;    -24.431276000
2              8.835000000    =       -1.434251000
****http://www.ccl.net/chemistry/sub_unsub.shtmlConferences:= http://server.ccl.net/chemistry/announcements/conferences/>


--
-------------------------------------------------------------
Rajagopalan Subramanian
Institut fuer Physikalische Chemie,  Universitaet Stuttgart,
Zi-9.356, Pfaffenwaldring 55, D-70569 Stuttgart, Germany EU.

tel.: +49 711 685 64464,     fax: +49 711 685 64443
e-mail: r.subramanian*ipc.uni-stuttgart.de
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------=_Part_40558_26238828.1216055541910-- From owner-chemistry@ccl.net Mon Jul 14 15:02:00 2008 From: "TaeBum Lee tzl0002[#]auburn.edu" To: CCL Subject: CCL:G: periodic boundary condition Message-Id: <-37345-080714144728-3726-qJrEoFBxocpog82paPG/BQ[A]server.ccl.net> X-Original-From: "TaeBum Lee" Date: Mon, 14 Jul 2008 14:47:24 -0400 Sent to CCL by: "TaeBum Lee" [tzl0002|auburn.edu] Hi, Do you have any experience or reference articles to do periodic boundary condition with gaussian03? I have problem of too small information in G03 manual and literature data. It will be helpful to me any comments about periodic boundary condition calculation through G03. For solid state, VASP, CASTEP, ABINIT, and CRYSTAL06 is popular than G03 but I don't know exact de-merit of G03 to do with crystal lattice. For the basis(pseudopotential) or DFT method, I already know about difference among the pacakges. Regards, TaeBum From owner-chemistry@ccl.net Mon Jul 14 15:49:01 2008 From: "Ol Ga eurisco1*pochta.ru" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37346-080714154518-30028-/ZbNOpqCyYI5P2UCF4uNiA ~~ server.ccl.net> X-Original-From: "Ol Ga" Date: Mon, 14 Jul 2008 15:45:11 -0400 Sent to CCL by: "Ol Ga" [eurisco1(-)pochta.ru] Dear Marc Walter! I suggest You to see a correct route section depends on non-standart pseudopotential (test433). Or You can send me :-) your input and i will fix it Sincerely, Ol Ga correct route: #p HF/gen pseudo=read 6d scrf=pcm NOSYMM test scf=tight Gaussian Test Job 433 (Part 43): c6h5I optimized HF/6-31G** in vacuo (title) 0 1 53 -1.546002 .000000 .000000 6 .559106 .000000 .000000 6 1.244030 .000000 1.204396 1 .710354 .000000 2.135620 6 2.630057 .000000 1.198038 1 3.162506 .000000 2.132150 6 3.324817 .000000 .000000 1 4.399813 .000000 .000000 6 1.244030 .000000 -1.204396 1 .710354 .000000 -2.135620 6 2.630057 .000000 -1.198038 1 3.162506 .000000 -2.132150 Hg 0 SP 5 1.00 25.54000000 -0.2204100000E-01 -0.6068000000E-02 8.458000000 0.3098450000 0.6300000000E-01 4.493000000 -1.080984000 -0.3145020000 1.751000000 1.093600000 0.7463980000 0.675300000 0.519202000 0.4872530000 D 3 1.00 4.204000000 -0.5584900000E-01 1.871000000 0.4782210000 0.821500000 0.6220060000 D 1 1.00 0.370000000 1.0000000000 D 1 1.00 0.167400000 1.0000000000 SP 1 1.00 1.586000000 1.0000000000 1.000000000 SP 1 1.00 0.1520000000 1.000000000 1.000000000 SP 1 1.00 0.4780000000E-01 1.000000000 1.000000000 **** Cu 0 LANL2DZ **** Br 0 LANL2DZ D 1 1.0 0.451 1.0 **** I 0 LANL2DZ D 1 1.0 0.451 1.0 **** H 0 6-31G **** C 0 6-31G* **** N 0 6-31G* **** O 0 6-31G* **** F 0 6-31G* **** P 0 6-31G* **** S 0 6-31G* **** Cl 0 6-31G* **** Br 0 LanL2DZ I 0 Lanl2dz Hg 0 SBK 4 60 L=4 COMPONENT 1 1 4.85764000 -11.51618000 L=0 COMPONENT 3 0 1.17357000 4.09547000 2 3.70966000 -310.08898000 2 4.18793000 394.68735000 L=1 COMPONENT 3 0 0.95913000 3.61202000 2 2.99268000 -148.42850000 2 3.58353000 211.83161000 L=2 COMPONENT 2 0 35.54665000 8.27074000 2 5.29318000 92.85678000 L=3 COMPONENT 1 0 1.80978000 6.28302000 Cu 0 STOLL 3 10 F 1 2 0. 0. S 2 2 30.22 355.770158 2 13.19 70.8653575 P 2 2 33.13 233.891976 2 13.22 53.9472990 D 2 2 38.42 -31.2721650 2 13.26 -2.74110382 From owner-chemistry@ccl.net Mon Jul 14 18:43:00 2008 From: "Nuno A. G. Bandeira nuno.bandeira%a%ist.utl.pt" To: CCL Subject: CCL:G: periodic boundary condition Message-Id: <-37347-080714175846-11651-OANW68yUcmxBgEcS8ZT1Uw]^[server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Date: Mon, 14 Jul 2008 17:58:41 -0400 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira(a)ist.utl.pt] TaeBum Lee tzl0002[#]auburn.edu wrote: > Sent to CCL by: "TaeBum Lee" [tzl0002|auburn.edu] > Hi, > > Do you have any experience or reference articles to do periodic boundary condition with gaussian03? I have problem of too small information in G03 manual and literature data. > It will be helpful to me any comments about periodic boundary condition calculation through G03. For solid state, VASP, CASTEP, ABINIT, and CRYSTAL06 is popular than G03 but I don't know exact de-merit of G03 to do with crystal lattice. For the basis(pseudopotential) or DFT method, I already know about difference among the pacakges. I have some experience with Gaussian03 in periodic boundary conditions. To start with here are some of the original references: Kudin et al Chem. Phys. Lett. 1998,289,611 Kudin et al. Phys Rev. B 2000,61(24),16440 Yazyev et al. Phys Rev. B 2002,65(20),205117-1 There are some positive things about using Gaussian, namely: * k-point sampling is pretty much "automagic" * Computational effort is less than for most plane wave codes when analysing 1D and 2D structures. This is because you don't have to create a supercell and you have only the number of atoms as a limiting factor. * You can use any kind of pseudopotentials in the optimization process. * You have k-point weighted population analysis. Now for the downsides: * You can only plot crystal orbitals at the Gamma point. * You cannot do frequency calculations. * Hybrid functionals are pretty slow. I hope I answered your question. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student (-) IST,Lisbon -- From owner-chemistry@ccl.net Mon Jul 14 19:18:00 2008 From: "akef afaneh akef_afnh^yahoo.com" To: CCL Subject: CCL:G: G03 Input- Syntax error Message-Id: <-37348-080714190908-8269-hTitDK8LdE2528rtmp+xtg{=}server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Date: Mon, 14 Jul 2008 15:08:40 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh_+_yahoo.com] Marc; Use this; # b3pw91/GEN PSEUDO=3DRead fopt freq Pop=3DNBO After the molecular specification, make a blank line then specify the basis= sets that you want, there should not be a blank line within the basis sets= specification list. A blank line must separate pseudo list from basis sets= list, like this: H 3.83027 1.18317 -3.86103 H 2.86693 -1.00923 -3.79748 ... more coordinates H 1.52680 1.90455 3.68402 H -2.84537 -0.27327 4.02218 A BLANK LINE C H N 0 6-31G(d,p) (basis set, don=E2=80=99t write this) **** Fe 0 SDD (basis set, don=E2=80=99t write this) **** A BLANK LINE Fe 0 SDD (PSEUDO, don=E2=80=99t write this) Then make 3-4 blank lines at the end of your input.=20 Hope this help. Regards --- On Sun, 7/13/08, Marc Walter mdwalter],[email.unc.edu wrote: > From: Marc Walter mdwalter],[email.unc.edu > Subject: CCL:G: G03 Input- Syntax error > To: "Afaneh, Akef Taha " > Date: Sunday, July 13, 2008, 10:16 PM > Sent to CCL by: Marc Walter [mdwalter|-|email.unc.edu] > Dear CCLers, >=20 > I try to calculate an organo-iron complex using Gaussian03 > using the=20 > following input. However, even after several modification > the only=20 > message I received was "A SYNTAX ERROR WAS DETECTED IN > THE INPUT LINE".=20 > I also changed the basis set and pseudopotentials for Fe > to LANL2DZ, but no improvement. >=20 > Thanks in advance and your input is very much appreciated. >=20 > Best regards, >=20 > Marc Walter >=20 >=20 >=20 >=20 > #b3pw91/GEN PSEUDO=3DRead fopt freq Population=3DNBO >=20 > nitrido >=20 > 0 1 > H 3.83027 1.18317 -3.86103 > H 2.86693 -1.00923 -3.79748 > ... more coordinates > H 1.52680 1.90455 3.68402 > H -2.84537 -0.27327 4.02218 >=20 > C H N > 6-31G(d,p) > **** >=20 > FE 0 > S 3 1.00 > 20.5130280 0.2347140 > 9.7767920 -0.8775270 > 4.5735990 -0.3416360 > S 1 1.00 > 1.9499100 1.0000000 > S 1 1.00 > 0.7664880 1.0000000 > S 1 1.00 > 0.1007980 1.0000000 > S 1 1.00 > 0.0375160 1.0000000 > S 1 1.00 > 0.0100000 1.0000000 > P 2 1.00 > 63.1253260 0.0271470 > 11.6568550 -1.0118750 > P 2 1.00 > 5.1786610 0.2151680 > 2.0355320 0.8250950 > P 1 1.00 > 0.7088180 1.0000000 > P 1 1.00 > 0.1101680 1.0000000 > P 1 1.00 > 0.0294440 1.0000000 > D 4 1.00 > 33.6667900 0.0365290 > 10.2356950 0.1828250 > 3.4664880 0.4370690 > 1.1272960 0.5751780 > D 1 1.00 > 0.3082470 1.0000000 > D 1 1.00 > 0.0800000 1.0000000 > F 1 1.00 > 2.0000000 1.0000000 > **** >=20 > FE 0 > FE-ECP 3 10 > F POTENTIAL > 1 > 2 1.000000000 0.000000000 > S-F POTENTIAL > 2 > 2 20.930000000 253.749588000 > 2 9.445000000 37.922845000 > P-F POTENTIAL > 2 > 2 21.760000000 161.036812000 > 2 9.178000000 27.651298000 > D-F POTENTIAL > 2 > 2 25.900000000 -24.431276000 > 2 8.835000000 -1.434251000 > **** >=20 >=20 >=20 > -=3D This is automatically added to each message by the > mailing script =3D- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the ,+, sign. You > can also>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ >=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search) >=20>=20=0A=0A=0A From owner-chemistry@ccl.net Mon Jul 14 21:48:00 2008 From: "Jan Labanowski janl]_[speakeasy.net" To: CCL Subject: CCL: Valuable addition to CCL software archive on group theoretical operations Message-Id: <-37349-080714213739-25997-Y56+/AWJmGoqsypHUpzYFQ===server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 14 Jul 2008 21:06:23 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl%%speakeasy.net] Dear CCL on vacations... I would like to alert you to great contribution by Per-Olof Jansson per-olof.jansson[.at.]bredband.net that even started a new branch in the CCL.NET software archives: http://www.ccl.net/cca/software/MATLAB This is a set of utilities written in MATLAB script for operations in group theory: 1. Calculating irreducible representations of finite groups 2. Symmetry adaptation of crystal orbitals/plane waves, single valued 3. Symmetry adaptation of crystal orbitals/plane waves, double valued While MATLAB comes from MathWorks and is a commercial product, it is nonetheless a great and popular tool. When I was still doing such things I used it a lot. Moreover, there are open source clones of MATLAB, to mention a few (alphabetically): http://freemat.sourceforge.net/ http://www.jmathlib.de/ http://www.gnu.org/software/octave/ http://www.sagemath.org/ http://www.scilab.org/ and probably many others, but as I said, I am not using MATLAB recently and you can do your Googling yourself. It would be interesting to see how compatible are the various clones of MATLAB as applied to these utilities just contributed to the CCL Software Archives. I will gladly add comments/insight to the index/readme files for the MATLAB archive. Please send your comments to me and I will cut/past= e=20 and give credit. I want to thank Per-Olof Jansson again for this valuable contribution to CCL archives. Enjoy, Jan -- Jan Labanowski CCL gate keeper jkl---ccl.net