Thread: [Gausssum-help] question
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From: Leonardo D. C. <leo...@ho...> - 2008-07-30 19:25:19
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Hello my name is Leonardo, I am trying to read a Gaussian 03 outpout file (ONIOM-TDDFT) in GaussSum 2.1 (windows) but I get the following error message: "Problems parsing the logfile" "cclib has problems parsing (name of the out)" I get the same error if I try to read the fch file. Thank you un advance for your help Leonardo _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ |
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From: Mahnaz J. s. <mj...@sh...> - 2017-06-20 10:50:11
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Dear sir or madam I want to plot density of states (DOS) for Au6 and Cu6. There is no problem with Cu6 but for Au6 only the orbital energies are depicted from -1 to 0 without any DOS diagram. I would be much grateful if you could help me. Best regards M. Jabbarzadeh Sani. |
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From: Noel O'B. <bao...@gm...> - 2017-06-26 12:57:32
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Can you provide a zipped log file that shows the problem? Please note that I only fix bugs for public domain log files, so are you happy to place this file in the public domain? On 20 June 2017 at 11:34, Mahnaz Jabarzadeh sani <mj...@sh...> wrote: > Dear sir or madam > I want to plot density of states (DOS) for Au6 and Cu6. There is no problem > with Cu6 but for Au6 only the orbital energies are depicted from -1 to 0 > without any DOS diagram. I would be much grateful if you could help me. > Best regards > M. Jabbarzadeh Sani. > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help > |
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From: Noel O'B. <bao...@gm...> - 2017-07-05 15:04:20
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Hi, Can you zip a single log file and resend it? Please note that I only fix bugs for public domain log files, so are you happy to place this file in the public domain? - Noel On 26 June 2017 at 13:57, Noel O'Boyle <bao...@gm...> wrote: > Can you provide a zipped log file that shows the problem? Please note > that I only fix bugs for public domain log files, so are you happy to > place this file in the public domain? > > On 20 June 2017 at 11:34, Mahnaz Jabarzadeh sani <mj...@sh...> wrote: >> Dear sir or madam >> I want to plot density of states (DOS) for Au6 and Cu6. There is no problem >> with Cu6 but for Au6 only the orbital energies are depicted from -1 to 0 >> without any DOS diagram. I would be much grateful if you could help me. >> Best regards >> M. Jabbarzadeh Sani. >> >> ------------------------------------------------------------------------------ >> Check out the vibrant tech community on one of the world's most >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >> _______________________________________________ >> Gausssum-help mailing list >> Gau...@li... >> https://lists.sourceforge.net/lists/listinfo/gausssum-help >> |
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From: Mahnaz J. s. <mj...@sh...> - 2017-07-10 12:29:56
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Hi, I used GaussSum 3.0. I performed calculations with Gaussian 09 using the following routes: 1] #p b3lyp/gen iop(3/91=4) 2] #p b3lyp/gen gfinput iop(3/91=4,9/33=1,9/36=-1) pop=full scf=dsymm symm=loose 3] #p b3lyp/gen gfinput iop(3/91=4,3/33=1,3/36=-1) pop=full scf=dsymm symm=loose and the basis sets (downloaded from EMSL basis set exchange, https://bse.pnl.gov/bse/portal): **** Au 0 S 8 1.00 14703222.86676416 0.0037526 2262824.6780320 0.0100581 541256.94037958 0.0214627 164442.91034176 0.0419279 59155.59429110 0.0745368 24111.28878337 0.1319630 10152.24890131 0.2484028 4170.67168425 0.4678957 S 2 1.00 1707.4339431 0.5704913 708.28135147 0.4295086 S 3 1.00 243.52806941 -0.4833215 117.22573806 -0.4189882 53.38778177 -0.0976901 S 2 1.00 10.72476847 0.5023106 4.98291235 0.4976893 S 2 1.00 1.37574165 -0.7187708 0.66299967 -0.2812291 S 1 1.00 25.23167009 1.0000000 S 1 1.00 0.11066351 1.0000000 S 1 1.00 0.03911478 1.0000000 P 8 1.00 57867.45693148 0.0025583 14466.07282046 0.0069902 5096.80289128 0.0204152 2035.23445681 0.0610881 842.36068729 0.1629640 361.46395991 0.3385020 161.78689265 0.3128406 73.04451373 0.0946414 P 3 1.00 16.95126547 0.2800147 7.8956218 0.4069449 3.73415826 0.3130403 P 1 1.00 35.18821179 1.0000000 P 1 1.00 1.40958119 1.0000000 P 1 1.00 0.52307734 1.0000000 P 1 1.00 0.12434867 1.0000000 P 1 1.00 0.03469933 1.0000000 D 5 1.00 1057.31409955 0.0149745 315.34985277 0.0904567 118.76210977 0.2923335 49.52241329 0.4170518 21.54470227 0.1851834 D 2 1.00 9.19880872 -0.7782852 3.88284809 -0.2217147 D 1 1.00 1.23471691 1.0000000 D 1 1.00 0.35702456 1.0000000 F 4 1.00 86.31773515 0.0583691 27.55700975 0.2444140 9.83940823 0.4153993 3.31580164 0.2818174 F 1 1.00 0.8410348 1.0000000 **** and Cu 0 S 4 1.00 313264.6119074 0.0213057 48393.25759622 0.0691267 11479.79228103 0.2214256 3384.61235923 0.6881418 S 2 1.00 1137.39282708 0.3076302 420.02333059 0.6923697 S 2 1.00 168.05814116 -0.6283913 71.30338905 -0.3716086 S 2 1.00 23.99018809 0.4179216 10.50131154 0.5820783 S 2 1.00 1.80862431 -0.7627821 0.75612558 -0.2372178 S 1 1.00 3.8198126 1.0000000 S 1 1.00 0.10764031 1.0000000 S 1 1.00 0.04158824 1.0000000 P 4 1.00 3873.61970711 0.0070717 920.27679219 0.0439049 296.24894498 0.2123032 110.87219054 0.7367200 P 2 1.00 45.50466094 0.4364703 19.80898271 0.5635296 P 3 1.00 3.78063332 0.4637392 1.56185032 0.4139766 0.59880914 0.1222840 P 1 1.00 8.93265073 1.0000000 P 1 1.00 3.4835000 1.0000000 P 1 1.00 0.2951600 1.0000000 D 4 1.00 47.14549465 0.0312064 13.10955824 0.1604277 4.35166717 0.3654101 1.4074933 0.4429556 D 1 1.00 0.37796216 1.0000000 F 1 1.00 2.64507327 1.0000000 **** on Au, Au6 and Cu6 ( iop(3/91=4) is for relativistic calculations). route [1] is sufficient to plot DOS diagram for Cu6 using GaussSum3.0 but it is impossible for atomic gold and Aun clusters using any of the routs. I would appreciate it if you could guide me. Best regards M. Jabbarzadeh Sani. On Wed, 07/05/2017 07:34 PM, Noel O'Boyle <bao...@gm...> wrote: > Hi, > > Can you zip a single log file and resend it? Please note > that I only fix bugs for public domain log files, so are you happy to > place this file in the public domain? > > - Noel > > On 26 June 2017 at 13:57, Noel O'Boyle " target="_blank"><bao...@gm...> wrote: > > Can you provide a zipped log file that shows the problem? Please note > > that I only fix bugs for public domain log files, so are you happy to > > place this file in the public domain? > > > > On 20 June 2017 at 11:34, Mahnaz Jabarzadeh sani " target="_blank"><mj...@sh...> wrote: > >> Dear sir or madam > >> I want to plot density of states (DOS) for Au6 and Cu6. There is no problem > >> with Cu6 but for Au6 only the orbital energies are depicted from -1 to 0 > >> without any DOS diagram. I would be much grateful if you could help me. > >> Best regards > >> M. Jabbarzadeh Sani. > >> > >> ------------------------------------------------------------------------------ > >> Check out the vibrant tech community on one of the world's most > >> engaging tech sites, Slashdot.org! http://sdm.link/slashdot > >> _______________________________________________ > >> Gausssum-help mailing list > >> Gau...@li... > >> https://lists.sourceforge.net/lists/listinfo/gausssum-help > >> > |
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