From owner-chemistry@ccl.net Fri Apr 26 13:55:00 2013 From: "Brian Skinn brian.skinn%a%gmail.com" To: CCL Subject: CCL: Heterogeneous electrochemical QM-MM Message-Id: <-48613-130426125350-15672-yr8bpWrS2E1IMva4vjgFuw+*+server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=047d7ba97c9ec524db04db466010 Date: Fri, 26 Apr 2013 12:53:24 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn ~ gmail.com] --047d7ba97c9ec524db04db466010 Content-Type: text/plain; charset=ISO-8859-1 Hello all- I was wondering if anyone could suggest a good starting point for reading about the state of research on heterogeneous electrochemical QM-MM. Specifically, I'm interested in any frameworks that may exist for simulation of heterogeneous electrode reactions (metal dissolution/deposition, redox chemistry, etc.) and the means by which the 'addition' or 'removal' of electrons from the system by an applied electrical current is implemented. Alternatively, if such problems are known to be intractable (either infeasible with present hardware/software or demonstrably impossible) I am interested in learning in that area as well. Thanks, Brian Skinn (brian.skinn(!)gmail.com) --047d7ba97c9ec524db04db466010 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello all-

I was wondering if anyon= e could suggest a good starting point for reading about the state of resear= ch on heterogeneous electrochemical QM-MM.=A0 Specifically, I'm interes= ted in any frameworks that may exist for simulation of heterogeneous electr= ode reactions (metal dissolution/deposition, redox chemistry, etc.) and the= means by which the 'addition' or 'removal' of electrons fr= om the system by an applied electrical current is implemented.

Alternatively, if such problems are known to be intractable (either inf= easible with present hardware/software or demonstrably impossible) I am int= erested in learning in that area as well.


Thanks,
Brian Skinn (bri= an.skinn(!)gmail.com)
--047d7ba97c9ec524db04db466010-- From owner-chemistry@ccl.net Fri Apr 26 22:39:01 2013 From: "RANDHIR SINGH MARWAHA randhirmarwaha:-:gmail.com" To: CCL Subject: CCL:G: ERROR IN NBO ANAYLSIS Message-Id: <-48614-130426223623-8116-NRYsRkm/Ng46QJeBdKGX1w:_:server.ccl.net> X-Original-From: "RANDHIR SINGH MARWAHA" Date: Fri, 26 Apr 2013 22:36:22 -0400 Sent to CCL by: "RANDHIR SINGH MARWAHA" [randhirmarwaha===gmail.com] I am carrying NBO anaylsis on a molecule having more than 40 atoms. But Gaussian gives me an error message Nbstor is confused. Can any body tell me where is am wrong? The input keywords and the output error note are given below. Thanks. Input (Parial) %mem=150MW %chk=E:\G03W\gvref\.................chk #p opt=(gdiis,vtight) rb3lyp/3-21+g** nosymm guess=save pop=(nbo,savenbo) maxdisk=20GB geom=connectivity formcheck int=ultrafine Molecular Geometry Opt+NBO 0 1 O -1.99740400 -1.40199400 -0.11640200 C 3.02155600 -1.84577100 -0.02391700 N 2.66800500 -0.42788800 0.00438200 C 1.35653500 0.00157800 0.02904300 C 1.06237900 1.39300700 0.13933000 C 2.20194700 2.37824200 0.24426500 C 3.39742000 1.87917600 -0.56881900 C 3.80159000 0.49202500 -0.08334800 C 0.29680600 -0.93135700 -0.05006000 C 0.58591100 -2.41127100 -0.13438500 C 1.91736100 -2.72446300 0.54897400 C -0.25273700 1.81028700 0.13540000 C -1.01285500 -0.45685100 -0.03214900 C -1.33212600 0.91144900 0.05494700 C -3.11233200 2.74455200 0.14138200 C -2.72334000 1.29345500 0.05227100 C -3.67640700 0.32581600 -0.03009500 C -3.35819200 -1.08228100 -0.11571800 O -4.14054300 -1.99834300 -0.18713800 H 3.25008900 -2.15242700 -1.05662500 H 3.94296000 -1.97237400 0.55535100 H 1.87774700 3.36381700 -0.10012800 H 2.50627700 2.49607400 1.29317400 H 3.12728300 1.83595200 -1.62909500 OUTPUT ERROR MESSAGE PART: Sorting of NBOs: 307 305 289 145 301 303 306 146 176 304 Sorting of NBOs: 290 313 312 321 300 311 291 322 191 192 Sorting of NBOs: 124 315 310 107 140 195 318 180 158 293 Sorting of NBOs: 138 78 316 294 314 130 83 308 161 167 Sorting of NBOs: 297 96 95 194 81 71 162 323 126 69 Sorting of NBOs: 139 153 128 70 221 111 122 112 165 82 Sorting of NBOs: 129 92 160 100 214 108 99 118 184 97 Sorting of NBOs: 187 80 183 173 131 149 119 205 150 174 Sorting of NBOs: 143 123 110 87 127 188 103 177 189 142 Sorting of NBOs: 209 125 106 277 237 151 105 169 265 269 Sorting of NBOs: 273 201 225 229 182 261 257 135 77 212 Sorting of NBOs: 157 253 217 241 245 104 178 72 79 202 Sorting of NBOs: 213 85 185 249 186 141 132 84 109 90 Sorting of NBOs: 137 144 117 148 114 113 196 163 164 102 Sorting of NBOs: 133 94 147 171 190 93 91 120 170 134 Sorting of NBOs: 159 156 136 101 86 152 203 88 76 98 Sorting of NBOs: 175 168 216 74 73 89 328 266 239 279 Sorting of NBOs: 263 259 235 227 231 280 270 275 274 220 Sorting of NBOs: 271 224 226 251 223 243 246 254 250 258 Sorting of NBOs: 218 248 255 238 234 242 222 247 230 262 Sorting of NBOs: 236 272 276 244 228 240 215 219 232 260 Sorting of NBOs: 278 264 256 252 268 267 75 327 NBStor is confused about NOcc. Error termination via Lnk1e in e:\g03w\l607.exe at Sat Apr 27 06:24:27 2013. Job cpu time: 0 days 0 hours 25 minutes 20.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 3 Scr= 1 From owner-chemistry@ccl.net Fri Apr 26 23:13:00 2013 From: "Mohammed Abdelhameed chemist.msaleh() yahoo.com" To: CCL Subject: CCL: I have a problem with the singlet optimization Message-Id: <-48615-130426225831-15921-OY5BHCn8kkdRbyzhRUcRaA#%#server.ccl.net> X-Original-From: "Mohammed Abdelhameed" Date: Fri, 26 Apr 2013 22:58:30 -0400 Sent to CCL by: "Mohammed Abdelhameed" [chemist.msaleh%a%yahoo.com] Hello Madam/sir I have a problem with the singlet optimization of my compound which is Znporphyrin-pd-Znporphyrin as the following: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. I am new to the world of computational Chemistry.Would someone help me to solve this problem in a simple way please? my input file has the following entry data: %NProcShared=24 %NProcLinda=8 %mem=8GB %chk=zn-pd-zn.chk # opt=z-matrix b3lyp/genecp scrf=(solvent=thf) Thank you in advance for your help MOKA Abdo chemist.msaleh*yahoo.com Shrbrooke ,Canada