<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML xmlns:o = "urn:schemas-microsoft-com:office:office"><HEAD>
<META content="text/html; charset=gb2312" http-equiv=Content-Type>
<STYLE>
BLOCKQUOTE {
MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px; MARGIN-LEFT: 2em
}
OL {
MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
UL {
MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
P {
MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
BODY {
LINE-HEIGHT: 1.5; FONT-FAMILY: Segoe UI; COLOR: #000000; FONT-SIZE: 10.5pt
}
</STYLE>
<META name=GENERATOR content="MSHTML 9.00.8112.16457"></HEAD>
<BODY style="MARGIN: 10px">
<DIV>Dear all,</DIV>
<DIV> </DIV>
<DIV>When I compute MP2 natural orbitals using the following input file, the job
terminated after calculating the MP2 energy with the following error:</DIV>
<DIV> </DIV>
<DIV>
<DIV
style="FONT-WEIGHT: bold">!MP2 total energy -832.730515524867</DIV>
<DIV
style="FONT-WEIGHT: bold"> Starting CP-QCISD iterations. Author: G. Rauhut (1999)</DIV>
<DIV style="FONT-WEIGHT: bold"> </DIV>
<DIV
style="FONT-WEIGHT: bold"> insufficient memory available - require 937265877 have </DIV>
<DIV
style="FONT-WEIGHT: bold"> 196408585</DIV>
<DIV
style="FONT-WEIGHT: bold"> the request was for real words</DIV>
<DIV> </DIV>
<DIV>I wonder to know that is it necessary to carry out CP-QCISD calculation to
obtain the MP2 natural orbitals? Thanks.</DIV>
<DIV> </DIV></DIV>
<DIV>
<DIV style="FONT-STYLE: italic">***,PSB_11_S0;</DIV>
<DIV style="FONT-STYLE: italic">Memory,200,m</DIV>
<DIV style="FONT-STYLE: italic">gprint,orbitals</DIV>
<DIV style="FONT-STYLE: italic"> </DIV>
<DIV style="FONT-STYLE: italic">Angstrom</DIV>
<DIV style="FONT-STYLE: italic">geometry={</DIV>
<DIV
style="FONT-STYLE: italic">C, 0.845949, 3.155187, -2.665817</DIV>
<DIV style="FONT-STYLE: italic">........</DIV>
<DIV style="FONT-STYLE: italic">}</DIV>
<DIV style="FONT-STYLE: italic">wf,156,1,0;</DIV>
<DIV style="FONT-STYLE: italic">basis=tzvp;</DIV>
<DIV style="FONT-STYLE: italic">df-hf;</DIV>
<DIV style="FONT-STYLE: italic">put,molden,PSB11_HF.molden;</DIV>
<DIV style="FONT-STYLE: italic"> </DIV>
<DIV style="FONT-STYLE: italic">{df-mp2;</DIV>
<DIV style="FONT-STYLE: italic">natorb,print=25,record=2140.2;}</DIV>
<DIV style="FONT-STYLE: italic">put,molden,PSB11_MP2.molden;</DIV>
<DIV style="FONT-STYLE: italic"> </DIV>
<DIV style="FONT-STYLE: italic">---</DIV></DIV>
<DIV> </DIV>
<HR style="WIDTH: 210px; HEIGHT: 1px" align=left color=#b5c4df SIZE=1>
<DIV><SPAN>
<DIV style="page: WordSection1" class=WordSection1>
<P
style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN: 0px 0cm; FONT-FAMILY: 'Calibri','sans-serif'; FONT-SIZE: 10.5pt; mso-style-unhide: no; mso-style-qformat: yes; mso-style-parent: ''; mso-pagination: none; mso-bidi-font-size: 11.0pt; mso-ascii-font-family: Calibri; mso-ascii-theme-font: minor-latin; mso-fareast-font-family: 宋体; mso-fareast-theme-font: minor-fareast; mso-hansi-font-family: Calibri; mso-hansi-theme-font: minor-latin; mso-bidi-font-family: 'Times New Roman'; mso-bidi-theme-font: minor-bidi; mso-font-kerning: 1.0pt"
class=MsoNormal><SPAN
lang=EN-US>==============================================<BR>Panwang
Zhou <BR>State Key Laboratory of Molecular Reaction
Dynamics<BR>Dalian Institute of Chemical Physics<BR>Chinese Academy of
Sciences.<BR>Tel: 0411-84379195 Fax:
0411-84675584<BR>===============================================<o:p
style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"></o:p></SPAN></P>
<P
style="TEXT-JUSTIFY: inter-ideograph; TEXT-ALIGN: justify; MARGIN: 0px 0cm; FONT-FAMILY: 'Calibri','sans-serif'; FONT-SIZE: 10.5pt; mso-pagination: none; mso-bidi-font-size: 11.0pt; mso-ascii-font-family: Calibri; mso-ascii-theme-font: minor-latin; mso-fareast-font-family: 宋体; mso-fareast-theme-font: minor-fareast; mso-hansi-font-family: Calibri; mso-hansi-theme-font: minor-latin; mso-bidi-font-family: 'Times New Roman'; mso-bidi-theme-font: minor-bidi; mso-font-kerning: 1.0pt; mso-style-priority: 99; mso-style-link: '电子邮件签名 Char'"
class=MsoAutoSig><SPAN lang=EN-US><o:p
style="MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px"> </o:p></SPAN></P></DIV></SPAN></DIV></BODY></HTML>