Methods for the calculation of spherically averaged Compton profiles with GTOs

✍ Scribed by Alejandro Saenz; Tanja Asthalter; Wolf Weyrich

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 195 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:3<213::aid-qua3>3.0.co;2-z

✦ Synopsis

For the first time, an analytical and efficient algorithm for the evaluation Ž . ² Ž .: of spherically averaged reciprocal form factors B s s B s using Gauss-type basis ⍀ s functions is presented. The spherically averaged Compton profile is available by Fourier transformation of the reciprocal form factor. The algorithm has been successfully implemented in connection with the quantum chemistry codes GAMESS and CRYSTAL92, which perform Hartree᎐Fock calculations for molecules and solids. In addition, an analytical algorithm for the direct evaluation of spherically averaged Compton profiles ² : Ž . and the moments p G y1 via the momentum density is proposed for Gauss-type basis functions.