Hi Jay, Thanks for your suggestion, but I don't think this is the case, because I do calculations with QChem and orbitals in its output are written as sets of coefficients for basis functions, while basis functions are written through the coefficients and exponents of their gaussians. Thus there is no box or limits in the computed results, and also I don't use cube files, Jmol renders molecular orbitals calculated with QChem based on its output only.
Cheers, Olga On 30 April 2012 15:03, Shore, Jay <[email protected]> wrote: > > I would assume that maybe in your calculation you did not calculate the > entire orbital. > In some software (e.g., nwchem) you have to set the limits for the cube > file, and if the > limits are not large enough your orbitals will be chopped like the one you > showed. > > A possibility. > > Jay > > > On 4/30/12 4:34 AM, "Olga Ershova" <[email protected]> wrote: > >>Dear users of Jmol, >> >>Maybe somebody will be able to help me, I would be very grateful. >>I am trying to visualize some diffuse molecular orbitals with Jmol, >>but I get them cropped, probably because their span is much larger >>than the distance between the nuclei. I attach a sample picture, not >>sure it will be sent though. >>Does anybody know if it is possible to change the boundaries of the >>depicted area? Is there a parameter defining its size? >> >>Thanks, >>Olga Ershova >>-------------------------------------------------------------------------- >>---- >>Live Security Virtual Conference >>Exclusive live event will cover all the ways today's security and >>threat landscape has changed and how IT managers can respond. Discussions >>will include endpoint security, mobile security and the latest in malware >>threats. >>http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/_________________ >>______________________________ >>Jmol-users mailing list >>[email protected] >>https://lists.sourceforge.net/lists/listinfo/jmol-users > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
