From owner-chemistry@ccl.net Fri Apr 17 05:09:01 2015 From: "Puneet Gupta puneetg.iitk^^^gmail.com" To: CCL Subject: CCL:G: Gaussian09: Reading Checkpoint of a Previous Claculation Message-Id: <-51263-150417050810-5625-ZDRgxfoWN6hCff7mniSEug-.-server.ccl.net> X-Original-From: "Puneet Gupta" Date: Fri, 17 Apr 2015 05:08:09 -0400 Sent to CCL by: "Puneet Gupta" [puneetg.iitk!=!gmail.com] Dear all, I know that how to restart a new optimization calculation using checkpoint file of a previous calculation in gaussian09. The usual keywords in the command line should be: opt(readfc) guess=read geom=check. But, these keywords always read the final step of the previous calculation and start a new calculation from the last point. My question is that if I don't want to read the last step of the previous calculation but some other step then what would be the keywords in the command line? Kind regards, Puneet From owner-chemistry@ccl.net Fri Apr 17 07:00:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor!=!fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: Gaussian09: Reading Checkpoint of a Previous Claculation Message-Id: <-51264-150417065836-6174-c1PLnQheUq39p9dpi+QvIQ^_^server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Fri, 17 Apr 2015 12:51:36 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor|,|fluor.quimica.uniovi.es] On Fri, Apr 17, 2015 at 05:08:09AM -0400, Puneet Gupta puneetg.iitk^^^gmail.com wrote: > > Sent to CCL by: "Puneet Gupta" [puneetg.iitk!=!gmail.com] > Dear all, > > I know that how to restart a new optimization calculation using checkpoint file of a previous calculation in gaussian09. The usual keywords in the command line should be: opt(readfc) guess=read geom=check. But, these keywords always read the final step of the previous calculation and start a new calculation from the last point. My question is that if I don't want to read the last step of the previous calculation but some other step then what would be the keywords in the command line? Puneet, 1) Let me doubt that that is posible in an easy way. 2) If you only need to start from an intermedate geometry of your optimization there are codes that show them and some are capable of write down the input for the program. 3) If your intention is keeping the orbitals, the gradient, the hessian on an intermediate stage, that is a huge amount of information to keep and no programmer (I think) would work on that way. Regards, Dr. Víctor Luaña -- . . DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: / `' \ "I think the problem, to be quite honest with you, /(o)(o)\ is that you have never actually known what the question is." /`. \/ .'\ / '`'` \ "Lo mediocre es peor que lo bueno, pero también es peor | \'`'`/ | que lo malo, porque la mediocridad no es un grado, es una | |'`'`| | actitud" \/`'`'`'\/ -- Jorge Wasenberg, 2015 ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse than ! Departamento de Química Física y Analítica ! good, but it is also ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because ! e-mail: victor*fluor.quimica.uniovi.es ! mediocrity is not a grade, ! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Fri Apr 17 09:10:01 2015 From: "Irena Efremenko irena.efremenko**weizmann.ac.il" To: CCL Subject: CCL:G: Gaussian09: Reading Checkpoint of a Previous Claculation Message-Id: <-51265-150417072147-15563-feCvI7T4IoOFkZxtkF8C7A!=!server.ccl.net> X-Original-From: Irena Efremenko Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_FDDCDB4F-B384-469F-8A2F-18451D0F2A3A"; protocol="application/pkcs7-signature"; micalg=sha1 Date: Fri, 17 Apr 2015 11:21:37 +0000 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko : weizmann.ac.il] --Apple-Mail=_FDDCDB4F-B384-469F-8A2F-18451D0F2A3A Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Try geom(check,step=3DN) > On Apr 17, 2015, at 12:08 , Puneet Gupta puneetg.iitk^^^gmail.com = wrote: >=20 >=20 > Sent to CCL by: "Puneet Gupta" [puneetg.iitk!=3D!gmail.com] > Dear all, >=20 > I know that how to restart a new optimization calculation using = checkpoint file of a previous calculation in gaussian09. The usual = keywords in the command line should be: opt(readfc) guess=3Dread = geom=3Dcheck. But, these keywords always read the final step of the = previous calculation and start a new calculation from the last point. My = question is that if I don't want to read the last step of the previous = calculation but some other step then what would be the keywords in the = command line? >=20 > Kind regards, > Puneet >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_FDDCDB4F-B384-469F-8A2F-18451D0F2A3A Content-Disposition: attachment; filename="smime.p7s" Content-Type: application/pkcs7-signature; name="smime.p7s" Content-Transfer-Encoding: base64 MIAGCSqGSIb3DQEHAqCAMIACAQExCzAJBgUrDgMCGgUAMIAGCSqGSIb3DQEHAQAAoIIG5zCCBuMw ggXLoAMCAQICCmVTQC8AAAAABhswDQYJKoZIhvcNAQEFBQAwcDESMBAGCgmSJomT8ixkARkWAklM MRIwEAYKCZImiZPyLGQBGRYCQUMxGDAWBgoJkiaJk/IsZAEZFghXRUlaTUFOTjEbMBkGCgmSJomT 8ixkARkWC1dJRkktQ0EtRE9NMQ8wDQYDVQQDEwZXSVMtQ0EwHhcNMTMxMTEyMTEyODU3WhcNMTcx MTExMTEyODU3WjCBwjESMBAGCgmSJomT8ixkARkWAklMMRIwEAYKCZImiZPyLGQBGRYCQUMxGDAW BgoJkiaJk/IsZAEZFghXRUlaTUFOTjEbMBkGCgmSJomT8ixkARkWC1dJRkktQ0EtRE9NMQwwCgYD VQQLEwNXSVMxEjAQBgNVBAsTCVdJQ0NVc2VyczEQMA4GA1UEAxMHY29pcmVuYTEtMCsGCSqGSIb3 DQEJARYeaXJlbmEuZWZyZW1lbmtvQHdlaXptYW5uLmFjLmlsMIGfMA0GCSqGSIb3DQEBAQUAA4GN ADCBiQKBgQCxhrzVJdc7FYqS++QNix5vn7cuTiw3WGW+1KH//QlvgUcmgEdkhliZnHNCqt7BBgw4 idHBbOlZyEzkOMaegPHs/bLViUdQz9SpE+QXYC+9Q1BZPbqUg2rgvKptKDGpIFStu+2gnNqhvCej k63PZoQvC8eTE+d579nnuWZOCccOWwIDAQABo4IDrjCCA6owHQYDVR0OBBYEFJaZQjeJSbfjOuyR +uJE6fVMU9t3MB8GA1UdIwQYMBaAFDi0crqR+2s+8VNlAGJP7Sk0cXyyMIIBHwYDVR0fBIIBFjCC ARIwggEOoIIBCqCCAQaGgcJsZGFwOi8vL0NOPVdJUy1DQSxDTj13aWZpLWNhLENOPUNEUCxDTj1Q dWJsaWMlMjBLZXklMjBTZXJ2aWNlcyxDTj1TZXJ2aWNlcyxDTj1Db25maWd1cmF0aW9uLERDPVdJ RkktQ0EtRE9NLERDPVdFSVpNQU5OLERDPUFDLERDPUlMP2NlcnRpZmljYXRlUmV2b2NhdGlvbkxp c3Q/YmFzZT9vYmplY3RDbGFzcz1jUkxEaXN0cmlidXRpb25Qb2ludIY/aHR0cDovL3dpZmktY2Eu d2lmaS1jYS1kb20ud2Vpem1hbm4uYWMuaWwvQ2VydEVucm9sbC9XSVMtQ0EuY3JsMIIBPwYIKwYB BQUHAQEEggExMIIBLTCBugYIKwYBBQUHMAKGga1sZGFwOi8vL0NOPVdJUy1DQSxDTj1BSUEsQ049 UHVibGljJTIwS2V5JTIwU2VydmljZXMsQ049U2VydmljZXMsQ049Q29uZmlndXJhdGlvbixEQz1X SUZJLUNBLURPTSxEQz1XRUlaTUFOTixEQz1BQyxEQz1JTD9jQUNlcnRpZmljYXRlP2Jhc2U/b2Jq ZWN0Q2xhc3M9Y2VydGlmaWNhdGlvbkF1dGhvcml0eTBuBggrBgEFBQcwAoZiaHR0cDovL3dpZmkt Y2Eud2lmaS1jYS1kb20ud2Vpem1hbm4uYWMuaWwvQ2VydEVucm9sbC93aWZpLWNhLldJRkktQ0Et RE9NLldFSVpNQU5OLkFDLklMX1dJUy1DQS5jcnQwFwYJKwYBBAGCNxQCBAoeCABVAHMAZQByMAwG A1UdEwEB/wQCMAAwCwYDVR0PBAQDAgWgMCkGA1UdJQQiMCAGCisGAQQBgjcKAwQGCCsGAQUFBwME BggrBgEFBQcDAjBdBgNVHREEVjBUoDIGCisGAQQBgjcUAgOgJAwiY29pcmVuYUBXSUZJLUNBLURP TS5XRUlaTUFOTi5BQy5JTIEeaXJlbmEuZWZyZW1lbmtvQHdlaXptYW5uLmFjLmlsMEQGCSqGSIb3 DQEJDwQ3MDUwDgYIKoZIhvcNAwICAgCAMA4GCCqGSIb3DQMEAgIAgDAHBgUrDgMCBzAKBggqhkiG 9w0DBzANBgkqhkiG9w0BAQUFAAOCAQEAE0Se9gaAx+jctlE+k5YgtGTeaWxlZ/JZ7PN0D/KfciTh IKmKbZ64lbh6p2qEFoonDJlpvPhhn38TrAckOexq84b0RrNsGFdMAkKgsf9cYQxrfv8fAuvPrjsw 6OkYyiDYwsVtrZs3mJEUOwwxhgaIYsV7SXw1QFpgdPctl3NOwIjhJxOpWoPTdAWL6jX1BpYl82uZ wP7V++Q1gll44AuIYrAN1Bklm5us9egL5cs1pc2hktT3oJD+d6FvJNHkRRq/W241rf4wJh8FJsGp CA0ypZcSN3nU3xN/+AVqPDYpzReLrKz9l25knCy3KUcFOZI4n4TH8nuGOjFw5FA4qwTRfzGCAqkw ggKlAgEBMH4wcDESMBAGCgmSJomT8ixkARkWAklMMRIwEAYKCZImiZPyLGQBGRYCQUMxGDAWBgoJ kiaJk/IsZAEZFghXRUlaTUFOTjEbMBkGCgmSJomT8ixkARkWC1dJRkktQ0EtRE9NMQ8wDQYDVQQD EwZXSVMtQ0ECCmVTQC8AAAAABhswCQYFKw4DAhoFAKCCAYEwGAYJKoZIhvcNAQkDMQsGCSqGSIb3 DQEHATAcBgkqhkiG9w0BCQUxDxcNMTUwNDE3MTEyMTM3WjAjBgkqhkiG9w0BCQQxFgQUiddmDhon /eYAd6lWhyxnqVCWHvAwgY4GCSsGAQQBgjcQBDGBgDB+MHAxEjAQBgoJkiaJk/IsZAEZFgJJTDES MBAGCgmSJomT8ixkARkWAkFDMRgwFgYKCZImiZPyLGQBGRYIV0VJWk1BTk4xGzAZBgoJkiaJk/Is ZAEZFgtXSUZJLUNBLURPTTEPMA0GA1UEAxMGV0lTLUNBAgplU0AvAAAAAAYbMIGQBgsqhkiG9w0B CRACCzGBgKB+MHAxEjAQBgoJkiaJk/IsZAEZFgJJTDESMBAGCgmSJomT8ixkARkWAkFDMRgwFgYK CZImiZPyLGQBGRYIV0VJWk1BTk4xGzAZBgoJkiaJk/IsZAEZFgtXSUZJLUNBLURPTTEPMA0GA1UE AxMGV0lTLUNBAgplU0AvAAAAAAYbMA0GCSqGSIb3DQEBAQUABIGAnYJfui0P2n+xky70pXUIIs2K G1XAVqhiSp3SClSoOOF86bqUNeYSfcYjSltRfZCBpzAx+lOL+Lw6l3PO0PlQgorNAgF2yPO40q8R PRC3f9Co5i6f/KBl9sh7SS2ZOZ0peZEz+BLqUl6jQ5ODFTgn8AXCdgLYbqicOUrq6rHQGdoAAAAA AAA= --Apple-Mail=_FDDCDB4F-B384-469F-8A2F-18451D0F2A3A--