From owner-chemistry@ccl.net Tue Sep 29 09:32:01 2015 From: "Grant Hill grant.hill+*+sheffield.ac.uk" To: CCL Subject: CCL:G: External basis set - error - BadBas Message-Id: <-51791-150929091124-3613-7jb4iJb3bU5U1Mj7msU9vw|server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 29 Sep 2015 14:11:16 +0100 Mime-Version: 1.0 (Mac OS X Mail 8.2 \(2104\)) Sent to CCL by: Grant Hill [grant.hill%a%sheffield.ac.uk] The basis you are specifying is not in Gaussian format. You could try the following (I haven’t tested it): Li 0 S 4 1.00 1360.306 0.000844 204.1193 0.006491 46.45243 0.032691 13.10943 0.119676 S 1 1.00 4.189925 1.0 S 1 1.00 1.434060 1.0 S 1 1.00 0.509171 1.0 S 1 1.00 0.203668 1.0 P 2 1.00 10.0 0.150873 4.0 0.372952 P 1 1.00 1.6 1.0 P 1 1.00 0.3079 1.0 D 2 1.00 8.53815 0.277606 3.41526 0.785589 D 1 1.00 0.6573 1.0 **** HTH, Grant > On 29 Sep 2015, at 11:24, Mohan maruthi sena maruthi.sena]~[gmail.com wrote: > > Hi all, > I am trying to use external basis set for Li atom as mentioned in the article, http://pubs.acs.org/doi/abs/10.1021/jp961417n. > > The input file is as follows: > %nprocshared=12 > %mem=20GB > %chk=test.chk > # opt b3pw91/gen geom=connectivity symm=follow > > optmization > > 0 1 > F 0.00000000 1.72486459 -0.03772611 > F 1.21837255 0.00000000 -1.25783532 > F -1.21837255 0.00000000 -1.25783532 > F 0.00000000 -1.72486459 -0.03772611 > F -1.21900832 0.00000000 1.18238310 > F 1.21900832 0.00000000 1.18238310 > Si 0.00000000 0.00000000 -0.03772611 > Li 0.00000000 0.00000000 -1.53771914 > Li 0.00000000 0.00000000 2.39284425 > > 1 7 1.0 > 2 7 1.0 > 3 7 1.0 > 4 7 1.0 > 5 7 1.0 > 6 7 1.0 > 7 > 8 > 9 > > Li 0 > S 8 1.00 > 1360.306 0.000844 0.0 0.0 0.0 0.0 > 204.1193 0.006491 0.0 0.0 0.0 0.0 > 46.45243 0.032691 0.0 0.0 0.0 0.0 > 13.10943 0.119676 0.0 0.0 0.0 0.0 > 4.189925 0.0 1.0 0.0 0.0 0.0 > 1.434060 0.0 0.0 1.0 0.0 0.0 > 0.509171 0.0 0.0 0.0 1.0 0.0 > 0.203668 0.0 0.0 0.0 0.0 1.0 > P 4 1.00 > 10.0 0.150873 0.0 0.0 > 4.0 0.372952 0.0 0.0 > 1.6 0.0 1.0 0.0 > 0.3079 0.0 0.0 1.0 > D 3 1.00 > 8.53815 0.277606 0.0 > 3.41526 0.785589 0.0 > 0.6573 0.0 1.0 > **** > Si F 0 > 6-311++G(2df) > **** > > > When i run the job, I got the following error" > > "Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > 264 basis functions, 454 primitive gaussians, 301 cartesian basis functions > 37 alpha electrons 37 beta electrons > nuclear repulsion energy 583.9077027939 Hartrees. > IS= 64 IAt= 8 ISR= 1 T=0 IP= 5 IndIP= 121 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 6 IndIP= 122 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 7 IndIP= 123 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 8 IndIP= 124 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 65 IAt= 8 ISR= 2 T=1 IP= 3 IndIP= 127 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 65 IAt= 8 ISR= 2 T=1 IP= 4 IndIP= 128 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 66 IAt= 8 ISR= 3 T=2 IP= 3 IndIP= 131 IndIPD= 24 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 5 IndIP= 136 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 6 IndIP= 137 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 7 IndIP= 138 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 8 IndIP= 139 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 68 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 142 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 68 IAt= 9 ISR= 2 T=1 IP= 4 IndIP= 143 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 69 IAt= 9 ISR= 3 T=2 IP= 3 IndIP= 146 IndIPD= 27 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F > Error in basis set or dimensioning detected by BadBas." > > Could some one help me to understand this error. > > Thanks for a reply in advance, > Mohan