![]() ![]() Fox, Gaussian, Inc., Wallingford CT, 2016.Īctual program output specific to a certain calculation starts with a statement of the program version (here Gaussian 16), program revision (here A.03), and the current date. It will not use this program in any manner prohibited above. Licensee that it is not a competitor of Gaussian, Inc. ![]() is engaged in theīusiness of creating and licensing software in the field ofĬomputational chemistry and represents and warrants to the The user acknowledges that Gaussian, Inc. Of this program is prohibited from giving any competitor of or will provideĪssistance to any competitor of Gaussian, Inc. Warning - This program may not be used in any manner thatĬompetes with the business of Gaussian, Inc. Subject to restrictions as set forth in subparagraphs (a)Īnd (c) of the Commercial Computer Software - Restrictedģ40 Quinnipiac St., Bldg. Use, reproduction and disclosure by the US Government is The following legend is applicable only to US Government Used, copied, transmitted, or stored only in accord with that This software is provided under written license and may be Including trade secrets, belonging to Gaussian, Inc. This software contains proprietary and confidential information, University), and the Gaussian 82(TM) system (copyright 1983,Ĭarnegie Mellon University). The Gaussian 86(TM) system (copyright 1986, Carnegie Mellon The Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), The Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), The Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), The Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), The Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), The Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), The Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), This is part of the Gaussian(R) 16 program. Gaussian 16 is no public domain software!!Įntering Gaussian System, Link 0=/scr1/g16_a.03_sse4/g16/g16 Put,molden,h2o_ddens.molden orb,2110.The first part of the Gaussian 16 output file states in considerable detail the contents of the license agreement. ![]() Load,dmcscf,density,2140.2 !load mcscf densityĪdd,ddiff,dmcscf,-1,dscf !compute dmcscf-dscf Load,dscf,density,2100.2 !load scf density Note that although MOLDEN has internal features for difference density plots, the approach shown here is more general in that it bypasses the restriction to STO-3G, 3-21G, 4-31G and 6-31G basis sets.Įxamples/h2o_diffden_molden.inp gprint,orbitals The example below does a difference density by presenting its natural orbitals to MOLDEN. Once the reorientation has been done, the program then looks for symmetry ($D_ Non-linear expressions should not be used, because the geometry optimization module is unable to differentiate them. These expressions are evaluated as late as possible, so that it is possible, for example, to set up loops in which these parameters are changed the geometry optimizer also understands this construction, and will optimize the energy with respect to the value of the variables. Variable names, and in general expressions that are linear in all dependent variables, may be used as well as fixed numerical values for the parameters $r$, $\alpha$ and $\beta$. The 6 missing coordinates are obtained automatically by the program, which translates and re-orients the molecule such that the origin is at the centre of mass, and the axes correspond to the eigenvectors of the inertia tensor (see also CHARGE option above). Note that for the first atom, no coordinates need be given, for the second atom only $p_1,r$ are needed, whilst for the third atom $p_3,\beta,J$ may be omitted. This form is assumed if $p_1\le0$ if $p_1\lt 0$, the coordinates are frozen in geometry optimizations.Īll atoms, including those related by symmetry transformations, should be specified in the Z-matrix. X,y,z Cartesian coordinates of the new atom. ![]()
0 Comments
Leave a Reply. |
Details
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |