From owner-chemistry@ccl.net Wed Feb 20 16:10:01 2019 From: "Close, David M. CLOSED++mail.etsu.edu" To: CCL Subject: CCL:G: [EXTERNAL] CCL: I can't open the output gaussian in chemcraft to see the orbital Message-Id: <-53626-190220151807-22584-gSEhQ70DW/K6Zx1kT8UIAQ^server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 Feb 2019 20:18:00 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED\a/mail.etsu.edu] Siti: To see densities you will have to get the output from the .chk files. First use the formchk in Gaussian to make a readable .fchk file, and then use the cubegen utility in Gaussian get the densities. That should look something like cubegen 0 spin ......fchk .......cube. Dave Close -----Original Message----- > From: owner-chemistry+closed==etsu.edu!=!ccl.net [mailto:owner-chemistry+closed==etsu.edu!=!ccl.net] On Behalf Of Siti Khodijah khodijahdanemak%%gmail.com Sent: Tuesday, February 19, 2019 10:23 PM To: Close, David M. Subject: [EXTERNAL] CCL: I can't open the output gaussian in chemcraft to see the orbital Sent to CCL by: "Siti Khodijah" [khodijahdanemak[#]gmail.com] I made an input in avogadro and I used gauusian to calculate the electron density and things, then as a result I could open it through chemcraft but to see the orbital's stuff in chemcraft's tools it could'n open. this is the input: %mem=8gb %nproc=2 #n B3LYP/6-31G(d,p) Opt freq gfprint pop=full iop(6/7=3) isofraxfe 0 1 C -4.31342 4.05922 -0.00000 C -5.50866 3.34330 0.00000 C -5.44984 1.90993 0.00000 C -4.19960 1.24771 0.00000 C -3.07617 3.42549 -0.00000 H -4.35314 5.14266 -0.00000 C -2.98819 2.00891 -0.00000 O -1.73021 1.45765 -0.00000 C -0.60797 2.18940 -0.00000 C -1.83432 4.25668 -0.00000 C -0.63211 3.67068 -0.00000 H -1.90059 5.34036 -0.00000 H 0.28383 4.25139 0.00000 O 0.43197 1.26237 -0.00000 O -6.64232 4.10620 0.00000 O -6.54644 1.11501 0.00000 H -7.46436 1.38480 0.00000 C -7.97204 3.75604 0.00000 H -8.57801 4.68542 -0.00000 H -8.22789 3.20031 0.92640 H -8.22789 3.20031 -0.92640 O -4.24841 -0.11349 0.00000 C -3.20005 -0.99279 -0.00000 H -3.59498 -2.02799 -0.00000 H -2.61167 -0.86181 0.93213 H -2.61167 -0.86181 -0.93213 Fe -0.89132 -0.21019 -0.00000http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThe [EXTERNAL] tag in the subject line identifies emails that do NOT originate from an ETSU person or service. Please exercise caution when handling emails from external sources. Any email that is unsolicited and requires you to take immediate action, appears to be forged or is PHISHING for information can be verified by emailing the ITS Help Desk.