From owner-chemistry@ccl.net Sun Oct 10 07:42:00 2010 From: "nazanin jamshidi na.jamshidi|a|gmail.com" To: CCL Subject: CCL: CCSD(T) calculation in MOLPRO and G09 Message-Id: <-42932-101010073703-8034-4foyQiu2Kb4opOKG2sgn9g===server.ccl.net> X-Original-From: nazanin jamshidi Content-Type: multipart/alternative; boundary=0050450140b574018c049241a820 Date: Sun, 10 Oct 2010 04:36:43 -0700 MIME-Version: 1.0 Sent to CCL by: nazanin jamshidi [na.jamshidi(-)gmail.com] --0050450140b574018c049241a820 Content-Type: text/plain; charset=ISO-8859-1 Dear all, Would you please tell me what is the difference between CCSD(T) calculations in MOLPRO and G09 packages? Is there any difference in accuracy? Thank you Nazanin --0050450140b574018c049241a820 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,

Would you pleas= e tell me what is the difference between CCSD(T) calculations in MOLPRO and G09 packages? Is there any difference in accurac= y?



Thank you=A0

Nazanin



--0050450140b574018c049241a820-- From owner-chemistry@ccl.net Sun Oct 10 20:50:00 2010 From: "Trond SAUE trond.saue,,irsamc.ups-tlse.fr" To: CCL Subject: CCL: DIRAC10 release Message-Id: <-42933-101010145343-11385-UGt1podhaaXxBSBoNzkyUQ() server.ccl.net> X-Original-From: "Trond SAUE" Date: Sun, 10 Oct 2010 14:53:41 -0400 Sent to CCL by: "Trond SAUE" [trond.saue*_*irsamc.ups-tlse.fr] Dear colleagues, We are happy to announce the release of DIRAC10, the latest version of the DIRAC code for 2- and 4-component relativistic molecular electronic structure calculations. Dirac web site: http://dirac.chem.vu.nl/ Among the new features compared to DIRAC08 are: * Methods: o Kramers-restricted MCSCF o RELADC for correlated calculations of single/double ionization spectra o large-scale parallel Kramers-restricted CI with fully relativistic Kramers orbitals o intermediate Hamiltonian formalism for Fock-space CCSD * Molecular properties: o HF/DFT excitation energies o linear response functions at both real and imaginary frequencies o London orbitals for HF NMR shieldings * Analysis: o visualization of unperturbed and perturbed densities o projection analysis of expectation values A full list of new features of DIRAC10 is found here: http://dirac.chem.vu.nl/index.php/Features On http://dirac.chem.vu.nl under "News" you can also find the papers describing the new developments and some examples of applications. On behalf of the DIRAC team Trond Saue Lucas Visscher Hans Jrgen Aaagaard Jensen The code is freely distributed to all academic users; please find detailed information about licensing and download here: http://dirac.chem.vu.nl/index.php/Licensing_and_download From owner-chemistry@ccl.net Sun Oct 10 22:23:00 2010 From: "Bilel Mansouri bilelmansouri80_-_yahoo.fr" To: CCL Subject: CCL:G: HI Message-Id: <-42934-101009120903-18817-SUS4YwTzjYDAT42n+ksySQ,,server.ccl.net> X-Original-From: Bilel Mansouri Content-Type: multipart/alternative; boundary="0-884001757-1286640527=:37358" Date: Sat, 9 Oct 2010 17:08:47 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Bilel Mansouri [bilelmansouri80(~)yahoo.fr] --0-884001757-1286640527=:37358 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi MR I try the Z-matrix that you send it to me but it doesn't work I have always= the same error but when a use the calculation with STO-3g it finishes with= out any error ( normal) HOW can I move from the out of this file to a new input using 6-311g withou= t using the caussview because I have tring but I have the fallowing=A0=A0er= ror =A0 Atoms in 1 layers/fragments were specified but there should be 2. =A0Error termination via Lnk1e in C:\G03W\l101.exe at Sun Oct 10 16:33:25 2= 010. =A0Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 2.0 seconds. =A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0=A0 7 Int=3D=A0=A0=A0=A0=A0 = 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 11 Scr=3D=A0=A0=A0=A0=A0 1 =A0 thank you=20 bilel=0A=0A=0A --0-884001757-1286640527=:37358 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi MR
I try the Z-matrix that you send it to me but it doesn= 't work I have always the same error but when a use the calculation with ST= O-3g it finishes without any error ( normal)
HOW can I move from the out of this file to a new inpu= t using 6-311g without using the caussview because I have tring but I have = the fallowing  error

=  

Atoms in 1 layers/fragments were specified but there should be 2.
&= nbsp;Error termination via Lnk1e in C:\G03W\l101.exe at Sun Oct 10 16:33:25= 2010.
 Job cpu time:  0 days  0 hours  0 minutes&nb= sp; 2.0 seconds.
 File lengths (MBytes):  RWF=3D  &n= bsp;   7 Int=3D      0 D2E=3D  = ;    0 Chk=3D     11 Scr=3D  &= nbsp;   1
 
thank you
bilel

=0A=0A=0A=0A=0A --0-884001757-1286640527=:37358--