EasySpin forum

About the calculation of NN radicals, it was safely finished when the PC with a 8GB of RAM is used.

Thank you for your assistance.

Thank you for your assistance in regard to the calculation of mono-nitroxide radcal with chili. The problem was solved by the extention of the scale of the vertical axis. The intensity of the calculated spectrum in my calculation was one milionth as much as that of the case of 4.5.5 although I don't...

Thank you for your reply. 1. Even if I used the same calculation with another PC or MATLAB surroundings, it was impossible so far. I search a PC surrounding making it possible to achieve this calculation. 2. In the calcullation of a similar but easier system of mono-nitroxide radicals, I tried the s...

Both versons of EasySpin and chili were 5.1.6 toghether. Although I tried your codes and mine many times with changing parameters in one way or another, the calculations were always terminated. In particular, when maxElements of Opt.Allocation was set more than 3.1 e7, my conputer was terminated. Su...

Thank you for your assistance. I tried both of your attached code and my own with ver. 5.1.6. However, the same error messages were presented as below. error(in Japanese): chili_lm2 Number of non-zero elements too large. Increase Opt.Allocation(1). error(in Japanese): chili error(in Japanese): chili

Dear Stefan

I uploaded the following three files.

1. The one succeeded in 4.5.5
2. The one complained in 5.1.5
3. The original spectrum quoted in the above files.

Thank you for your kindness.

I am studying molecular orientation and dynamics of nitronyl nitroxide radicals in confined spaces. When I updated EasySpin from ver. 4.5.5 to 5.1.5, the messages was displayed that "Diffpa" command should be changed to "DiffFrame", and that the orders and signs of Eular angles s...