- #1
zeta
- 20
- 1
Hi Folks;
Trying to run an ewald summation to create a crystal field for a Gaussian98 calculation. Problem is the input file wants crystal translation vectors, but my structure data is in terms of a,b,c alpha beta gamma. It's been a while, how does one go between the two notations? Are the alpha beta gamma the direction cosines?
sorry if this is a stupid question
Trying to run an ewald summation to create a crystal field for a Gaussian98 calculation. Problem is the input file wants crystal translation vectors, but my structure data is in terms of a,b,c alpha beta gamma. It's been a while, how does one go between the two notations? Are the alpha beta gamma the direction cosines?
sorry if this is a stupid question