<div dir="ltr">Dear Tatiana,<div><br></div><div>Thank you very much for you to point out my input error. Now when I did performed the calculation again, everything went OK and the calculation gave me reasonable and comparable energy with other method.</div><div><br></div><div>Best,</div><div><br></div><div>Prashant</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 22 November 2015 at 22:11, Tatiana Korona <span dir="ltr"><<a href="mailto:tania@tiger.chem.uw.edu.pl" target="_blank">tania@tiger.chem.uw.edu.pl</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Prashant,<br>
<br>
According to the output you sent me your first molecule is an open-shell molecule:<br>
<br>
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner<br>
<br>
<br>
NUMBER OF ELECTRONS: 14+ 13-<br>
<br>
while SAPT in Molpro works for closed-shell molecules only.<br>
<br>
Best wishes,<br>
<br>
Tatiana<div><div class="h5"><br>
<br>
On Sat, 21 Nov 2015, Tatiana Korona wrote:<br>
<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prashant,<br>
<br>
It is impossible to say what is wrong if you do not send the whole output.<br>
<br>
Best wishes,<br>
<br>
Tatiana<br>
<br>
On Fri, 20 Nov 2015, Prashant Kumar wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear colleagues,<br>
<br>
I would highly appreciate if someone help me to figur out why this error<br>
is occurring. Here I am trying to do delta HF calculation.<br>
<br>
Monomer A wave function in record 2101.2 Monomer A electrostatic potential<br>
in record 1001.3 Monomer B wave function in record 2102.2 Monomer B<br>
electrostatic potential in record 1002.3 Overlap matrix in record 1000.3<br>
Factor for nonlocal exchange: 1.000000 Factor for VWN correlation in ALDA<br>
kernel: 1.000000 Print factor: 0 Density fitting level: 0 Level of<br>
calculation: 3 CPKS solver: 1 CPKS convergence threshold: 0.10000000E-05<br>
CPKS maximumb number of iterations: 50 Occupied space for monomer A: 5<br>
Virtual space for monomer A: 137 Occupied space for monomer B: 9 Virtual<br>
space for monomer B: 133<br>
Transform atomic integrals<br>
==========================<br>
OOVV+OVOV integrals for monomer A<br>
<br>
FILE 1 RECORD 1300 OFFSET= 1. NOT FOUND<br>
<br>
Records on file 1<br>
<br>
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV<br>
PARENT MPP_STATE<br>
1 500 VAR 8192. 217602. df 0 0<br>
0 0<br>
2 610 BASINP 225794. 8192. df 0 0<br>
0 0<br>
3 700 GEOM 233986. 30044. df 0 0<br>
0 0<br>
4 900 SYMINP 264030. 628. df 0 0<br>
0 0<br>
5 950 ZMAT 264658. 160. df 0 0<br>
0 0<br>
6 970 AOBASIS 264818. 802. df 0 0<br>
0 0<br>
7 1000 BASIS 265620. 3397. df 0 0<br>
0 0<br>
8 129 P2S 269017. 672. df 0 0<br>
0 0<br>
9 960 ABASIS 269689. 8192. df 0 0<br>
0 0<br>
10 1100 S 277881. 10155. df 0 0<br>
0 0<br>
11 1400 T 288036. 10155. df 0 0<br>
0 0<br>
12 1410 V 298191. 10155. df 0 0<br>
0 0<br>
13 1200 H0 308346. 10155. df 0 0<br>
0 0<br>
14 1210 H01 318501. 10155. df 0 0<br>
0 0<br>
15 1080 AOSYM 328656. 150. df 0 0<br>
0 0<br>
16 1600 SMH 328806. 10153. df 0 0<br>
0 0<br>
17 1650 MOLCAS 338959. 8852120. df 0 0<br>
0 0<br>
18 1700 OPER 9191079. 30499. df 0 0<br>
0 0<br>
<br>
? Error<br>
? Record not found<br>
?<br>
<br>
Best,<br>
<br>
<br>
-- <br>
*PK*<br>
<br>
Good judgment comes from experience;<br>
experience comes from bad judgment.<br>
<br>
</blockquote>
<br>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" rel="noreferrer" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br>
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
<br></div></div>
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<br>
</blockquote><div class="HOEnZb"><div class="h5">
<br>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" rel="noreferrer" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br>
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><font color="#000000" face="verdana, sans-serif"><span style="font-size:13.1999998092651px;line-height:16.7999992370605px"><u>PK</u></span></font></div><div><font color="#000000" face="verdana, sans-serif"><span style="font-size:13.1999998092651px;line-height:16.7999992370605px"><u><br></u></span></font></div><div><span style="color:rgb(0,0,0);font-size:13.1999998092651px;line-height:16.7999992370605px;font-family:verdana,sans-serif">Good judgment comes from experience; </span><br></div><font face="verdana, sans-serif"><span style="color:rgb(0,0,0);font-size:13.1999998092651px;line-height:16.7999992370605px">experience comes from bad judgment.</span></font><br></div></div>
</div>