<div dir="ltr">Dear Daniele, thank you for the feedback. We have checked the basis sets. Thus, 1) someone has added a non-optimized f function to the ANO basis in the BASIS_SET file: you can see that those are not optimized numbers, but a reasonable (?) guess. <table class="highlight tab-size js-file-line-container" data-tab-size="8"><tbody><tr><td id="LC148" class="blob-code blob-code-inner js-file-line"> 0.8000000000 0.7000000000</td> </tr> <tr> </tr></tbody></table> 0.3000000000 0.4000000000 Thus, the official ANO is the one in the ALL_BASIS_SETS file, identical to the one in EMSL. 2) the one in ALL_BASIS_SETS for Li is not valid since it's once basis rather than 2. We will soon make a fix. Yours, Vladimir среда, 9 ноября 2016 г., 16:05:41 UTC+1 пользователь Daniele Fontanari написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello everyone, While browsing the various basis sets and I noticed something odd. We have the definition of "Si DZ-ANO" (Roos Augmented Double Zeta ANO basis sets) in two files and they differs (they seem both valid but one has 3 exponent sets and the other 4, but on the first 3 exponent sets they are the same) <a href="https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L108" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FBASIS_SET%23L108\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF-jpGIXwd2Or3vyA8hlATnV3xSQg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FBASIS_SET%23L108\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF-jpGIXwd2Or3vyA8hlATnV3xSQg';return true;">https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L108</a> <a href="https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L155" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FALL_BASIS_SETS%23L155\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNETsA5q0dbgpOehPILJUjVAtCQ7yg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FALL_BASIS_SETS%23L155\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNETsA5q0dbgpOehPILJUjVAtCQ7yg';return true;">https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L155</a> moreover we have ththe definition of "Li DZVP-GTH-BLYP" (DZVP basis sets optimized for the GTH pseudopotential and the BLYP exchange-correlation functional) in these two files and again they differs, in this case however it seems that the one in ALL_BASIS_SET might not be valid, since it states the existence of 2 exponent set, but it appears that only one exponent set is present (where in the other file it looks fine, and give only one exponent set. The exponents in the set are the same): <a href="https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L3244" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FBASIS_SET%23L3244\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHjVfVHNph50rq2Vb5InulTgHwzTA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FBASIS_SET%23L3244\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHjVfVHNph50rq2Vb5InulTgHwzTA';return true;">https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L3244</a> <a href="https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L3972" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FALL_BASIS_SETS%23L3972\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHL2WdcSaNU65gx392aTmwmXqIROw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Fcp2k%2Fdata%2FALL_BASIS_SETS%23L3972\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHL2WdcSaNU65gx392aTmwmXqIROw';return true;">https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L3972</a> However I am no expert, so I might be wrong. Cheers Daniele </div></blockquote></div>