jeralean-talley I saved the log file. On the unconnected sides of Cl atoms there are two dots six in total each

Heterospory

Heterospory

I also chose skipping reoptimization of the gas phase TS structure water and just perform freq. I ve tried a few different methods but do not seem to get differing results between restraints and restrained optimization. C S . D GrdErr. Tot

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Mortynight run

Mortynight run

Si tienes electrones esto debe ser MgH no cierto Checa que todo sea consistente primero define la carga tu mol cula y base ello toma decisi multiplicidad. from gaussian output or any other mode. Approx polarizability

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Xxtencion

Xxtencion

Please help. Remember that all molecules strive to reach the octet rule which means they wants have full eight electrons for their outer energy level. Have nice day Reply saf December at AM Hi

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Directv tailgater

Directv tailgater

I m using the AMBER ORCA interface for nucleoside dissolved box of water and QM part. Error termination via Lnke xxx GAUSSIAN . How to compute EPR Jvalues coupling constant for particular metal complex

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Grubbin serebii

Grubbin serebii

Reply reena sen June at PM I have been working with gaussian for along time but still dont know the meaning of lot keywords and terminologies used output code. When all atoms have four pairs electrons around them redraw structure putting bonded next each other and replacing shared with lines. Reply joaquinbarroso March at PM This isn necessarily problem. The calculation works for about days and generates combined scratchfile size of GB splitted files

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Wakeid

Wakeid

I am wondering what is the difference NBO will show calculate with close shell restricted or open unrestricted. Saludos y gracias ti por leerme Reply Paulina December at PM Estimado Dr. F . En la versi G sintaxis correcta es nprocshared cuidado Espero que te sirva

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Please help me in details because very new theoretical chemistry field. Reply joaquinbarroso April at AM Since both geometries are different energies will be . I also chose skipping reoptimization of the gas phase TS structure water and just perform freq