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额，还是没人回复啊
我把Gaussian给我的回复贴出来，大家看看吧，高斯公司回复还挺快的，昨天下午问，今天早上就收到邮件了。
Thank you for your inquiry. This is a geometrical problem regarding the generation of the solute cavity by the PCM models. Most of the difficulties with PCM in G03 were of this nature. The generation of the solute cavity in the G03 PCM implementation was made out of a series of interlocking spheres centered in the atoms of the molecule and determined by the chosen radii. In addition to this, the cavity generator included a number of additional spheres to smooth the surface, which are important around the edges where the atom-centered spheres interlock. The added spheres however can add too much complexity and problems associated with very small tesserae, which can make geometry optimizations difficult to converge. The most problematic cases for geometry optimizations in G03 are cage-like structures, weakly bound complexes consisting of several molecules, organometallic compounds whose ligands are close to each other, etc. The G03-style cavity tried to fill in some of the empty space with added spheres. Also, on some symmetric systems, the generation of the solute cavity may be problematic.
Note that G09 features a new formalism for computing the reaction field that ensures continuity, smoothness and robustness, including continuous derivatives with respect to atomic positions and external perturbing fields. This formalism, initially proposed in 1999 by Karplus and York [York99], has been developed and generalized for whole the PCM family of solvation methods [Scalmani09]. This is achieved by expanding the apparent surface charge that builds up at the solute-solvent interface ("Polarization charges" in terms of spherical Gaussian functions located at each surface element in which the cavity surface is discretized. Discontinuities in the surface derivatives are removed by effectively smoothing the regions where the spheres intersect, which also eliminates the need for the problematic "added spheres" used in the default G03 solute cavities to smooth the cavity surfaces.
For new studies, we recommend the use of PCM in the new G09 implementation in order to avoid this type of problems. If you still use G03, you may try to reduce the number of added spheres. The addition of spheres to smooth the surface cavity in PCM models is controlled by the "RMin" and "OFac" PCM options (additional PCM keywords to be included at the end of your input file). These parameters are the minimum radius for any added sphere and the maximum overlap between spheres, respectively. The default values for these parameters are "RMin=0.2" and "OFac=0.89", so, for instance,
#p / scrf=(solvent=,read)
<br />
<br />
<charge and multiplicity><br />
<molecule section><br />
<br />
RMin=0.5 OFac=0.8<br />
<br />
<br />
will increase the minimum size of the additional spheres (RMin > default), and reduce the number of these spheres (OFac < default) resulting in a smaller total number of added spheres than in the default case. By modifying the parameters this way with respect to the default values (that is by reducing the number of added spheres), the solute cavity will become a bit rougher but it will not change the overall shape of the cavity. The default OFac and RMin values ("RMin=0.2" and "OFac=0.89"<img src="https://muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/wink.gif" align="absmiddle" border="0"> are generally appropriate for most cases. The values shown above ("RMin=0.5" and "OFac=0.8"<img src="https://muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/wink.gif" align="absmiddle" border="0"> generally work well when problems with the cavity appear. Any intermediate values between the default values and the ones given here may also be acceptable. <br />
<br />
Keep in mind that the modification of the "OFac" and "RMin" parameters will make changes in the total energy that may be noticeable. Thus, the safest choice will be to use the same "OFac" and "RMin" values for the generation of the cavities in all the PCM calculations for this same study, so the cavities in each case are comparable, and so will be the energies. <br />
<br />
Sincerely,<br />
<br />
Fernando R. Clemente, Ph.D.<br />
Technical Support<br />
Gaussian, Inc.<br />
<a href="mailto:help@gaussian.com">help@gaussian.com</a> </td>
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我也有很多计算问题，虚频问题卡死我了，是不是问高斯公司，他们会回答的啊？ </td>
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<font color=green>【答案】应助回帖</font> </h1>
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<font color=red><b>★ ★ ★ </b></font><br>alick_cxj(金币+1): 没人回答就给你了吧 2011-11-10 09:33:36<br>zhou2009:编辑内容 2011-11-14 08:47<br>zhou2009(金币+3): 2011-11-14 08:49:23 </div>
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高斯公司的回复 是让你 改参数嘛！？“RMin=0.5 OFac=0.8”不要用默认值了 你要不听听高斯的 自己写个RMin=0.5 OFac=0.8在后面 试试吧<br />
我最近算溶剂效应用的是PCM 不是CPCM<br />
我也是新手 原来不会的还可以问高斯公司 学习了<br />
<br />
[<i> Last edited by zhou2009 on 2011-11-14 at 08:47 </i>] </td>
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<fieldset><legend>引用回帖:</legend><div style="padding:5px 10px;color:#666666;"><b><u><a href="https://muchong.com/t-3791360-1#pid3695377" target="_blank">4楼</a>:</u></b> Originally posted by <i>xiongb123456</i> at 2011-11-09 16:43:28:<br />
高斯公司的回复 是让你 该参数嘛！？“RMin=0.5 OFac=0.8”不要用默认值了 你要不听听高斯的 自己写个RMin=0.5 OFac=0.8在后面 试试吧<br />
我最近算溶剂效应用的是PCM 不是CPCM<br />
我也是新手 原来不会的还可以问高斯公 ... </div></fieldset><br>我试了下，还是老样子啊，输出文件没有改过来啊！还有，你上面写的是用cpcm模型啊！难道是你最近才改成pcm模型么？ </td>
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<fieldset><legend>引用回帖:</legend><div style="padding:5px 10px;color:#666666;"><b><u><a href="https://muchong.com/t-3791360-#pid3685107" target="_blank">楼</a>:</u></b> Originally posted by <i>饭饭316</i> at 2011-11-09 13:17:43:<br />
我也有很多计算问题，虚频问题卡死我了，是不是问高斯公司，他们会回答的啊？ </div></fieldset><br>恩，应该都会回复的吧，到它网站上的contacts下找邮箱就可以的<br />
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<font color="gray" class="gray_ext">[ 发自手机版 http://muchong.com/3g ]</font> </td>
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<fieldset><legend>引用回帖:</legend><div style="padding:5px 10px;color:#666666;"><b><u><a href="https://muchong.com/t-3791360-#pid3695377" target="_blank">楼</a>:</u></b> Originally posted by <i>xiongb123456</i> at 2011-11-09 16:43:28:<br />
高斯公司的回复 是让你 该参数嘛！？“RMin=0.5 OFac=0.8”不要用默认值了 你要不听听高斯的 自己写个RMin=0.5 OFac=0.8在后面 试试吧<br />
我最近算溶剂效应用的是PCM 不是CPCM<br />
我也是新手 原来不会的还可以问高斯公 ... </div></fieldset><br>恩，我改了正在算，还不知道行不行，但至少问题原因大概清楚了<br />
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<fieldset><legend>引用回帖:</legend><div style="padding:5px 10px;color:#666666;"><b><u><a href="https://muchong.com/t-3791360-1#pid3711612" target="_blank">7楼</a>:</u></b> Originally posted by <i>alick_cxj</i> at 2011-11-09 22:44:46:<br />
恩，我改了正在算，还不知道行不行，但至少问题原因大概清楚了<br />
<font color="gray" class="gray_ext">[ 发自手机版 http://muchong.com/3g ]</font> </div></fieldset><br>现在 算的动了吗？<br />
我也好想知道 怎么算才能算的动<br />
和你学习一下 </td>
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<fieldset><legend>引用回帖:</legend><div style="padding:5px 10px;color:#666666;"><b><u><a href="https://muchong.com/t-3791360-1#pid3884435" target="_blank">8楼</a>:</u></b> Originally posted by <i>xiongb123456</i> at 2011-11-14 08:14:32:<br />
现在 算的动了吗？<br />
我也好想知道 怎么算才能算的动<br />
和你学习一下 </div></fieldset><br>可以了，能够优化成功 </td>
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