<div><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: "times new roman", "new york", times, serif;" class="Apple-style-span"><font size="4">Dear All,<br>
</font></span></span></div><div><div style="font-family: times, serif; font-size: 14pt;" id="yui_3_2_0_1_1320930001583120"><div style="font-family: times, serif; font-size: 12pt;" id="yui_3_2_0_1_1320930001583119"><div id="yiv1582839045">
<div id="yui_3_2_0_1_1320930001583118"><div style="color: rgb(0, 0, 0); font-family: times, serif; font-size: 14pt; background-color: rgb(255, 255, 255);" id="yui_3_2_0_1_1320930001583117"><div id="yui_3_2_0_1_1320930001583116">
<font size="4"> I want to use the dynamically weighted state averaged complete active space self-consistent field (DW-SA-CASSCF) calculations in MOLPRO 2010 program, I have done a test to calculate 9 states of H2O, below is the input and output files of my calcultion. </font></div>
<div><font size="4"> I have three questions: </font></div><div><font size="4">1.the activation of dynamical weighting is using "<em><strong>DYNW,dynfac</strong></em>" in the molpro input file, the parameter of dynfac is usually 3eV (J.Phys.Chem.Lett,1,641,2010), so either this parameter is defined by 3eV or 0.11024Hartree in the input file.</font></div>
<div><span style="color: rgb(0, 0, 0); text-transform: none; line-height: normal; text-indent: 0px; letter-spacing: normal; font-family: Simsun; font-style: normal; font-variant: normal; font-weight: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif;" class="Apple-style-span"><font size="4">2. the calculation formula of dynamical weighting is w = 1/ cosh(dynfac *∆E)**2 in the MOLPRO Users Manual, but itis w = 1/ cosh**2 (dynfac *∆E) in the paper (J.Phys.Chem.Lett,1,641,2010).</font></span></span></div>
<div><span style="color: rgb(0, 0, 0); text-transform: none; line-height: normal; text-indent: 0px; letter-spacing: normal; font-family: Simsun; font-style: normal; font-variant: normal; font-weight: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif;" class="Apple-style-span"></span></span><span style="color: rgb(0, 0, 0); text-transform: none; line-height: normal; text-indent: 0px; letter-spacing: normal; font-family: Simsun; font-style: normal; font-variant: normal; font-weight: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif;" class="Apple-style-span"><font size="4">3. ∆E is is the energy difference between the state under consideration and the ground state, so the dynamical weighting of the ground state is 1.000, but the output file is 0.11111, and all the states has the same dynamical weighting.</font></span></span></div>
<div><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif;" class="Apple-style-span"></span></span> </div>
<div><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif;" class="Apple-style-span"><font size="4">the input file</font></span></span></div>
<div><font size="2"> ***,h2o<br> memory,60,m<br> r1=1.80<br> r2=1.80<br> theta=104.5<br> orient,noorient<br> symmetry,x<br> geometry={o;<br> h1,o,r1;<br> h2,o,r2,h1,theta}<br> Basis={default=vtz}</font></div>
<div><font size="2"> hf<br> orbital,2100.2</font></div><div><font size="2"> multi;occ,9,2;closed,1;wf,10,1,0;state,5;<br> wf,10,2,0;state,4;<br><em> <strong>DYNW,0.11025</strong><br></em> natorb,2140.2;</font></div>
<div> </div><div><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span">a fraction of the output file</span></span></div>
<div><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span"> <font size="2">Not enough P space configurations found with threshold 0.40 for 5 states. Nplist= 1 threshold increased to 0.90<br>
</font></span></span><font size="2"> New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br> 1 80 55 0 -75.65316096 -75.70103305 -0.04787210 0.23532838 0.00040437 0.05149026 0.95D+00 6.18<br>
New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br> New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br>
2 90 78 0 -74.11801291 -73.58984390 0.52816901 0.33959375 0.00036757 3.50227341 0.69D+00 14.53<br> New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br>
New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br> 3 48 63 0 -75.65314396 -75.70325573 -0.05011176 0.39208598 0.00000007 0.02068324 0.73D+00 22.44<br>
New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br> New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br>
4 51 65 0 -75.70398749 -75.70406712 -0.00007963 0.01286075 0.00000001 0.00451988 0.51D-01 30.18<br> New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br>
New weights: 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111 0.111111<br> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.13D-05<br></font></div><div><font size="2"></font> </div>
<div><font size="2"><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span">Your reply will be greatly appreciated.</span></span></font></div>
<div><font size="2"><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span"></span></span></font> </div>
<div><font size="2"><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span"><span style="color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; word-spacing: 0px; white-space: normal; border-collapse: separate; orphans: 2; widows: 2; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="Apple-style-span"><span style="line-height: 18px; font-family: times, serif; font-size: 19px;" class="Apple-style-span"><div id="yui_3_2_0_1_1320930001583139">
Sincerely yours,</div><div>Linsen Zhou</div></span></span></span></span></font></div><font size="2"></font><div> </div><div> </div></div></div></div></div></div></div>