December 14, 2024, 01:43:34 AM
Forum Rules: Read This Before Posting


Topic: Hyperchem 8.0 Calculations  (Read 5292 times)

0 Members and 1 Guest are viewing this topic.

Offline opuktun

  • Regular Member
  • ***
  • Posts: 20
  • Mole Snacks: +0/-1
Hyperchem 8.0 Calculations
« on: October 13, 2008, 11:04:19 AM »
1. Is it possible to run an ab initio calculation on molecules with lone pair?
I keep getting "basis file does not contain any definitons for element with atomic number 0"

2. Is there a way to show coordination bonding in hyperchem?

Thanks.

Offline semper erectus

  • Regular Member
  • ***
  • Posts: 13
  • Mole Snacks: +0/-1
Re: Hyperchem 8.0 Calculations
« Reply #1 on: December 04, 2008, 10:18:03 PM »
i used hyperchem sometimes but i run it by using PM3 alone...

Offline Soulkemy

  • Very New Member
  • *
  • Posts: 1
  • Mole Snacks: +0/-0
Re: Hyperchem 8.0 Calculations
« Reply #2 on: April 28, 2009, 08:58:19 AM »
Does anybody know how to calculate heat capacity from hyperchem pro 8.0 ?

the result always deviate from the literature value... does  the electronic part from the heat capacity should be zero? is the heat capacity calculated the "Cp" we term? thanks...

Sponsored Links