From owner-chemistry@ccl.net Sat Jan 7 12:46:00 2017 From: "Shivaraj R Maidur newtonshiva92-.-gmail.com" To: CCL Subject: CCL: Few gamma components values appeared as stars in Gamess output file. Message-Id: <-52595-170107015707-5847-v/4Cna/TB11siM7Ukq+0lg()server.ccl.net> X-Original-From: "Shivaraj R Maidur" Date: Sat, 7 Jan 2017 01:57:06 -0500 Sent to CCL by: "Shivaraj R Maidur" [newtonshiva92 : gmail.com] I am doing TDHF calculations using Gamess program. After the normal termination of the program, few gamma values are obtained as star symbols instead of numbered values, what does it means? how can I get the actual values. Do I have to do something in my input file? I've also attached its image below. Please help me out, thank you in advance. Any replies will be greatly appreciated. GAMMA (THIRD HARMONIC GENERATION): G(-3W;W,W,W) FOR W = 0.08564 A.U. ********************************************************************** GAMMA XXXX = **************** GAMMA YYYY = 1508494.3372 GAMMA ZZZZ = 6857.8039 GAMMA XXYY = **************** GAMMA XXZZ = **************** GAMMA YYXX = -29570966.4695 GAMMA YYZZ = 73379.5481 GAMMA ZZXX = -1989238.7428 GAMMA ZZYY = 45513.8125 AVERAGE GAMMA VALUE = **************** A.U. From owner-chemistry@ccl.net Sat Jan 7 19:04:00 2017 From: "Youzhao Lan lyzhao~~aliyun.com" To: CCL Subject: CCL: Few gamma components values appeared as stars in Gamess outpu Message-Id: <-52596-170107190124-23107-OxIw+I/G7JoWLAjn+HKhbA=-=server.ccl.net> X-Original-From: "Youzhao Lan" Date: Sat, 7 Jan 2017 19:01:22 -0500 Sent to CCL by: "Youzhao Lan" [lyzhao**aliyun.com] Dear Maidur, To solve this problem, you must revise the source code. Find out the output lines for GAMMA and change F16.4 (I guess from the number of stars) to F20.4 or larger wide (i.e., w in Fw.d). BTW, the output of stars also means you have met the resonance. and to calculate GAMMA, there are some preferred programs such as Dalton in which advanced methods are available. Youzhao Lan ----------------------------------------------------------------------------- --- 2017-01-08 07:51:11 > From: Shivaraj R Maidur newtonshiva92-.-gmail.com Date: 2017-01-07 14:57 To: Lan, Youzhao Subject: CCL: Few gamma components values appeared as stars in Gamess output file. Sent to CCL by: "Shivaraj R Maidur" [newtonshiva92 : gmail.com] I am doing TDHF calculations using Gamess program. After the normal termination of the program, few gamma values are obtained as star symbols instead of numbered values, what does it means? how can I get the actual values. Do I have to do something in my input file? I've also attached its image below. Please help me out, thank you in advance. Any replies will be greatly appreciated. GAMMA (THIRD HARMONIC GENERATION): G(-3W;W,W,W) FOR W = 0.08564 A.U. ********************************************************************** GAMMA XXXX = **************** GAMMA YYYY = 1508494.3372 GAMMA ZZZZ = 6857.8039 GAMMA XXYY = **************** GAMMA XXZZ = **************** GAMMA YYXX = -29570966.4695 GAMMA YYZZ = 73379.5481 GAMMA ZZXX = -1989238.7428 GAMMA ZZYY = 45513.8125 AVERAGE GAMMA VALUE = **************** A.U.