From owner-chemistry@ccl.net Thu Dec 17 11:49:01 2015 From: "Partha Sengupta anapspsmo:-:gmail.com" <owner-chemistry/a\server.ccl.net> To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51925-151217101934-9390-3nskBZiF2OBv/GFZo8175Q/a\server.ccl.net> X-Original-From: Partha Sengupta <anapspsmo|*|gmail.com> Content-Type: multipart/alternative; boundary=047d7bacbaf486682d0527198cf9 Date: Thu, 17 Dec 2015 20:49:28 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo:-:gmail.com] --047d7bacbaf486682d0527198cf9 Content-Type: text/plain; charset=UTF-8 Friends, I tried to complete a OPT=QST3 calculation but it failed for break in power supply. How can I use the restart option? %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %mem=1500mb #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 molecule specification ..... --Link1-- %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %nosave %mem=1500mb #restart #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7bacbaf486682d0527198cf9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <div dir=3D"ltr"><div><div>Friends, I tried to complete a OPT=3DQST3 calcul= ation but it failed for break in power supply.<br></div>How can I use the r= estart option?<br><br clear=3D"all"><div>%rwf=3Dmyrwf2b3lyp<br>%chk=3D2b3ly= pTrans State 15 anthra.chk<br>%mem=3D1500mb<br>#b3lyp/6-31g(d) opt=3D(qst3 = calcfc)<br>0 1<br></div>=C2=A0molecule specification<br><br>..... <br>--Lin= k1--<br>%rwf=3Dmyrwf2b3lyp<br>%chk=3D2b3lypTrans State 15 anthra.chk<br>%no= save<br>%mem=3D1500mb<br>#restart<br>#b3lyp/6-31g(d) opt=3D(qst3 calcfc)<br= ><br>0 1<br></div>Partha<br clear=3D"all"><div><br>-- <br><div class=3D"gma= il_signature"><div dir=3D"ltr"><div><b><i><font style=3D"background-color:r= gb(255,255,255)" color=3D"#0000ff" size=3D"2">Dr. Partha Sarathi Sengupta<b= r>Associate Professor<br>Vivekananda Mahavidyalaya, Burdwan</font></i></b><= /div></div></div> </div></div> --047d7bacbaf486682d0527198cf9--