<div dir="ltr">Hi,<div><br>On Monday, September 25, 2017 at 11:16:50 AM UTC+8, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">For singlet excited state calculation, one usually sets<div><br></div><div><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    MULTIPLICITY 3</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    ROKS</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &LOW_SPIN_ROKS</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>     ENERGY_SCALING 2.0 -2.0</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>     SPIN_CONFIGURATION 1 2</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>     SPIN_CONFIGURATION 1 1</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END LOW_SPIN_ROKS</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Can I get the singlet state with the &BS section? </span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    MULTIPLICITY 1</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    LSD</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &BS</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo">     ......</p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &END </span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p></div></div></blockquote><div><br></div><div>the &BS just changes the initial guess. So you can generate a symmetry broken initial guess, this may converge to an excited state if you have a sensible initial geometry.</div><div><br></div><div>There might be some stuff in the constrained DFT  section that would allow to generate an approximate excited state geometry.</div><div><br></div><div>Alternatively you could try the Maximum Overlap Method, but we find it to be hard to converge unless you have a very well separated S1 state.</div><div><br></div><div>LR-TDDFT is nearly ready for ADMM calculations, but we don't have forces yet.</div><div><br></div><div>Matt</div><div><br></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div><p style="font-size:11px;line-height:normal;font-family:Menlo"><span></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Best,</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Xiaoming</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p>On Saturday, September 23, 2017 at 4:23:31 PM UTC-4, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I want to calculate the excited singlet state with HFX for which I am using ADMM basis sets, but was told that the combination of ROKS and ADMM is not implemented. Any work around over this?</div><div><br></div><div>Best,</div><div>Xiaoming </div></div></blockquote></div></div></blockquote></div></div>