<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"><style>body { line-height: 1.5; }body { font-size: 12pt; font-family: 'Segoe UI'; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dear molpro developers and users,</div><div><br></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""> I have been running CASSCF calculations using Molpro 2015.1 and in many cases would like to read the converged wavefunctions from the last calculations as the initial guess. While I recently noticed that the wfu file was sometimes not correctly load leading to errors in the subsequent CASSCF calculation. I am not sure if it is a bug or something wrong of our installation. </span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="">For example, we read the same wfu file that we saved in a prior calculation, we could get this:</span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><b><font color="#ff0000"><i> Permanent file 2 c3h4n4o-conical-s1s2-avdz.wfu assigned. Implementation=df</i><br></font></b><br>without any other information in the wfu file.</span></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></span></div><div>otherwise, we could get this:</div><div><i><br></i></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><i><font color="#ff0000"><b> PROGRAM * RESTART<br><br><br> Reading variables from file 2<br><br> _NUMVAR = 924.00000000<br> _DKROLL_DONE = 0.00000000<br> _FOCKDONE = 1.00000000<br> _INTDONE = 1.00000000<br> _SCFDONE = 1.00000000<br> _DIRECT = 0.00000000<br> _DKHO = -1.00000000<br> _BASIS = AVDZ<br> _ZUNIT = ANG<br> _NELEC = 58.00000000<br> _PROGRAM = MULTI<br> _CPUSTEP = 375.76000000<br> _SYSSTEP = 40.42000000<br> _WALLSTEP = 417.10000000<br> _BASINP = 610.00000000<br> _CPUTOT = 386.37000000<br> _DFTEXFAC = 1.00000000<br> _DMX(1:8) = -1.65394570 -0.86670926 -0.71821722 -0.36845989 -0.57203860 -0.83392129<br> -1.05871272 -0.36906175<br> _DMY(1:8) = 0.07947334 -0.33528898 0.83936831 0.90064253 0.10738726 -0.42006850<br> 0.19313844 0.96052234<br> _DMZ(1:8) = 0.23188526 0.24157445 0.21044843 0.23376887 0.22569465 0.25206690<br></b></font></i></span></div><div><font color="#ff0000"><b>...</b></font></div><div><br></div><div>And we also got the following things in the same set up</div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><i><font color="#ff0000"><b><br> PROGRAM * RESTART<br><br><br> Reading variables from file 2<br><br> _NUMVAR = 921.00000000<br> _DKROLL_DONE = 0.00000000<br> _INTDONE = 1.00000000<br> _DIRECT = 0.00000000<br> _DKHO = -1.00000000<br> _BASIS = USERDEF<br> _ZUNIT = ANG<br> _NELEC = 58.00000000<br> _PROGRAM = INT<br> _CPUSTEP = 23.71000000<br> _SYSSTEP = 5.72000000<br> _WALLSTEP = 29.49000000<br> _BASINP = 610.00000000<br> _CPUTOT = 24.26000000<br> _CPUSORT = 19.76000000<br> _SYSSORT = 4.67000000<br> _WALLSORT = 24.46000000<br> _ENERGY_METHOD = MULTI<br> _ENERGY_BASIS = cc-pVDZ<br> _ENUC = 359.07181343<br> _SEIG_MIN = 0.00004764<br></b></font></i></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""> The error is so weird that I can not predict when I got the correct results before checking the out file. Can someone help me solve this problem? Thanks in advance.</span></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="">Best, Bin</span></span></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
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